N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide

C119H120F3N41O13S13 — CID 158765156

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide (PubChem CID 158765156) has the molecular formula C119H120F3N41O13S13 and a molecular weight of 2806.41 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide
• PubChem CID: 158765156
• Molecular Formula: C119H120F3N41O13S13
• Molecular Weight: 2806.41 g/mol
• Exact Mass: 2803.63
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)cc6)c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(OC)cc6)c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]ccc45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(Nc3ncnc4[nH]ccc34)cc2)s1.COc1ccc(-c2c[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(C)=O)cc5)CC4)c23)cc1
• InChI: InChI=1S/C28H26F3N9O2S3.C28H29N9O3S3.C26H27N7O4S2.C21H23N9O2S3.C16H15N7O2S2/c1-2-22-36-37-26(44-22)38-45(41,42)20-9-7-19(8-10-20)35-27(43)40-13-11-39(12-14-40)25-23-21(15-32-24(23)33-16-34-25)17-3-5-18(6-4-17)28(29,30)31;1-3-23-33-34-27(42-23)35-43(38,39)21-10-6-19(7-11-21)32-28(41)37-14-12-36(13-15-37)26-24-22(16-29-25(24)30-17-31-26)18-4-8-20(40-2)9-5-18;1-17(34)31-39(35,36)21-9-5-19(6-10-21)30-26(38)33-13-11-32(12-14-33)25-23-22(15-27-24(23)28-16-29-25)18-3-7-20(37-2)8-4-18;1-2-17-26-27-20(34-17)28-35(31,32)15-5-3-14(4-6-15)25-21(33)30-11-9-29(10-12-30)19-16-7-8-22-18(16)23-13-24-19;1-2-13-21-22-16(26-13)23-27(24,25)11-5-3-10(4-6-11)20-15-12-7-8-17-14(12)18-9-19-15/h3-10,15-16H,2,11-14H2,1H3,(H,35,43)(H,37,38)(H,32,33,34);4-11,16-17H,3,12-15H2,1-2H3,(H,32,41)(H,34,35)(H,29,30,31);3-10,15-16H,11-14H2,1-2H3,(H,30,38)(H,31,34)(H,27,28,29);3-8,13H,2,9-12H2,1H3,(H,25,33)(H,27,28)(H,22,23,24);3-9H,2H2,1H3,(H,22,23)(H2,17,18,19,20)
• InChIKey: IPDWYMIGOVOLMA-UHFFFAOYSA-N
• XLogP: 18.33
• TPSA: 663.42 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 44
• Rotatable Bonds: 33
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2806.41
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide?

The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide (CID 158765156) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide.

What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide?

The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)cc6)c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(OC)cc6)c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]ccc45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(Nc3ncnc4[nH]ccc34)cc2)s1.COc1ccc(-c2c[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(C)=O)cc5)CC4)c23)cc1.

What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide?

The InChIKey is IPDWYMIGOVOLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9O2S3.C28H29N9O3S3.C26H27N7O4S2.C21H23N9O2S3.C16H15N7O2S2/c1-2-22-36-37-26(44-22)38-45(41,42)20-9-7-19(8-10-20)35-27(43)40-13-11-39(12-14-40)25-23-21(15-32-24(23)33-16-34-25)17-3-5-18(6-4-17)28(29,30)31;1-3-23-33-34-27(42-23)35-43(38,39)21-10-6-19(7-11-21)32-28(41)37-14-12-36(13-15-37)26-24-22(16-29-25(24)30-17-31-26)18-4-8-20(40-2)9-5-18;1-17(34)31-39(35,36)21-9-5-19(6-10-21)30-26(38)33-13-11-32(12-14-33)25-23-22(15-27-24(23)28-16-29-25)18-3-7-20(37-2)8-4-18;1-2-17-26-27-20(34-17)28-35(31,32)15-5-3-14(4-6-15)25-21(33)30-11-9-29(10-12-30)19-16-7-8-22-18(16)23-13-24-19;1-2-13-21-22-16(26-13)23-27(24,25)11-5-3-10(4-6-11)20-15-12-7-8-17-14(12)18-9-19-15/h3-10,15-16H,2,11-14H2,1H3,(H,35,43)(H,37,38)(H,32,33,34);4-11,16-17H,3,12-15H2,1-2H3,(H,32,41)(H,34,35)(H,29,30,31);3-10,15-16H,11-14H2,1-2H3,(H,30,38)(H,31,34)(H,27,28,29);3-8,13H,2,9-12H2,1H3,(H,25,33)(H,27,28)(H,22,23,24);3-9H,2H2,1H3,(H,22,23)(H2,17,18,19,20).

What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide?

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide has a molecular weight of 2806.41 g/mol, XLogP of 18.33, 33 rotatable bonds, 15 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide is sourced from PubChem (CID 158765156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).