N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide

C101H104N30O14S10 — CID 159272808

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide (PubChem CID 159272808) has the molecular formula C101H104N30O14S10 and a molecular weight of 2282.81 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide
• PubChem CID: 159272808
• Molecular Formula: C101H104N30O14S10
• Molecular Weight: 2282.81 g/mol
• Exact Mass: 2280.56
• IUPAC Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide
• SMILES: CC(=O)CS(=O)(=O)c1ccc(Nc2ncnc3[nH]ccc23)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=S)N2CCN(c3ncnc4[nH]ccc34)CC2)cc1.CCc1nnc(CS(=O)(=O)c2ccc(Nc3ncnc4[nH]ccc34)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]ccc45)CC3)cc2)s1.COc1ccc(-c2c[nH]c3ncnc(N4CCN(C(=S)Cc5ccc(S(=O)(=O)NC(C)=O)cc5)CC4)c23)cc1
• InChI: InChI=1S/C27H28N6O4S2.C22H24N8O2S3.C20H22N6O3S2.C17H16N6O2S2.C15H14N4O3S/c1-18(34)31-39(35,36)22-9-3-19(4-10-22)15-24(38)32-11-13-33(14-12-32)27-25-23(16-28-26(25)29-17-30-27)20-5-7-21(37-2)8-6-20;1-2-18-26-27-22(34-18)28-35(31,32)16-5-3-15(4-6-16)13-19(33)29-9-11-30(12-10-29)21-17-7-8-23-20(17)24-14-25-21;1-14(27)24-31(28,29)16-4-2-15(3-5-16)12-18(30)25-8-10-26(11-9-25)20-17-6-7-21-19(17)22-13-23-20;1-2-14-22-23-15(26-14)9-27(24,25)12-5-3-11(4-6-12)21-17-13-7-8-18-16(13)19-10-20-17;1-10(20)8-23(21,22)12-4-2-11(3-5-12)19-15-13-6-7-16-14(13)17-9-18-15/h3-10,16-17H,11-15H2,1-2H3,(H,31,34)(H,28,29,30);3-8,14H,2,9-13H2,1H3,(H,27,28)(H,23,24,25);2-7,13H,8-12H2,1H3,(H,24,27)(H,21,22,23);3-8,10H,2,9H2,1H3,(H2,18,19,20,21);2-7,9H,8H2,1H3,(H2,16,17,18,19)
• InChIKey: KXXPQIKQAGDRKX-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 570.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2282.81
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide?

The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide (CID 159272808) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide.

What is the SMILES notation for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide?

The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide is CC(=O)CS(=O)(=O)c1ccc(Nc2ncnc3[nH]ccc23)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=S)N2CCN(c3ncnc4[nH]ccc34)CC2)cc1.CCc1nnc(CS(=O)(=O)c2ccc(Nc3ncnc4[nH]ccc34)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]ccc45)CC3)cc2)s1.COc1ccc(-c2c[nH]c3ncnc(N4CCN(C(=S)Cc5ccc(S(=O)(=O)NC(C)=O)cc5)CC4)c23)cc1.

What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide?

The InChIKey is KXXPQIKQAGDRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S2.C22H24N8O2S3.C20H22N6O3S2.C17H16N6O2S2.C15H14N4O3S/c1-18(34)31-39(35,36)22-9-3-19(4-10-22)15-24(38)32-11-13-33(14-12-32)27-25-23(16-28-26(25)29-17-30-27)20-5-7-21(37-2)8-6-20;1-2-18-26-27-22(34-18)28-35(31,32)16-5-3-15(4-6-16)13-19(33)29-9-11-30(12-10-29)21-17-7-8-23-20(17)24-14-25-21;1-14(27)24-31(28,29)16-4-2-15(3-5-16)12-18(30)25-8-10-26(11-9-25)20-17-6-7-21-19(17)22-13-23-20;1-2-14-22-23-15(26-14)9-27(24,25)12-5-3-11(4-6-12)21-17-13-7-8-18-16(13)19-10-20-17;1-10(20)8-23(21,22)12-4-2-11(3-5-12)19-15-13-6-7-16-14(13)17-9-18-15/h3-10,16-17H,11-15H2,1-2H3,(H,31,34)(H,28,29,30);3-8,14H,2,9-13H2,1H3,(H,27,28)(H,23,24,25);2-7,13H,8-12H2,1H3,(H,24,27)(H,21,22,23);3-8,10H,2,9H2,1H3,(H2,18,19,20,21);2-7,9H,8H2,1H3,(H2,16,17,18,19).

What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide?

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide has a molecular weight of 2282.81 g/mol, XLogP of 12.64, 30 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 159272808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).