4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide

C123H110F3N29O15S12 — CID 157089376

About 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide

4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide (PubChem CID 157089376) has the molecular formula C123H110F3N29O15S12 and a molecular weight of 2676.22 g/mol. Its IUPAC name is 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide
• PubChem CID: 157089376
• Molecular Formula: C123H110F3N29O15S12
• Molecular Weight: 2676.22 g/mol
• Exact Mass: 2673.53
• IUPAC Name: 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide
• SMILES: CC(C)Cc1ccc(S(N)(=O)=O)cc1Nc1nc2c(ccc3c2cnn3C)s1.CC(C)Cc1ccc(S(N)(=O)=O)cc1Nc1nc2c(ccc3cnccc32)s1.COc1ccc(F)cc1Nc1nc2c(ccc3cnccc32)s1.COc1ccc(S(N)(=O)=O)cc1Nc1nc2c(ccc3c2cnn3C)s1.COc1ccc(S(N)(=O)=O)cc1Nc1nc2c(ccc3cnccc32)s1.COc1ccccc1Nc1nc2c(ccc3cnccc32)s1.Cn1ncc2c3nc(Nc4cc(S(N)(=O)=O)ccc4OC(C)(F)F)sc3ccc21
• InChI: InChI=1S/C20H20N4O2S2.C19H21N5O2S2.C17H15F2N5O3S2.C17H12FN3OS.C17H14N4O3S2.C17H13N3OS.C16H15N5O3S2/c1-12(2)9-13-3-5-15(28(21,25)26)10-17(13)23-20-24-19-16-7-8-22-11-14(16)4-6-18(19)27-20;1-11(2)8-12-4-5-13(28(20,25)26)9-15(12)22-19-23-18-14-10-21-24(3)16(14)6-7-17(18)27-19;1-17(18,19)27-13-5-3-9(29(20,25)26)7-11(13)22-16-23-15-10-8-21-24(2)12(10)4-6-14(15)28-16;1-22-14-4-3-11(18)8-13(14)20-17-21-16-12-6-7-19-9-10(12)2-5-15(16)23-17;1-24-14-4-3-11(26(18,22)23)8-13(14)20-17-21-16-12-6-7-19-9-10(12)2-5-15(16)25-17;1-21-14-5-3-2-4-13(14)19-17-20-16-12-8-9-18-10-11(12)6-7-15(16)22-17;1-21-12-4-6-14-15(10(12)8-18-21)20-16(25-14)19-11-7-9(26(17,22)23)3-5-13(11)24-2/h3-8,10-12H,9H2,1-2H3,(H,23,24)(H2,21,25,26);4-7,9-11H,8H2,1-3H3,(H,22,23)(H2,20,25,26);3-8H,1-2H3,(H,22,23)(H2,20,25,26);2-9H,1H3,(H,20,21);2-9H,1H3,(H,20,21)(H2,18,22,23);2-10H,1H3,(H,19,20);3-8H,1-2H3,(H,19,20)(H2,17,22,23)
• InChIKey: AEMDBHNXYXPGCC-UHFFFAOYSA-N
• XLogP: 26.93
• TPSA: 626.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 46
• Rotatable Bonds: 29
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2676.22
LogP ≤ 5	26.93
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide?

The IUPAC name of 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide (CID 157089376) is 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide.

What is the SMILES notation for 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide?

The canonical SMILES for 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide is CC(C)Cc1ccc(S(N)(=O)=O)cc1Nc1nc2c(ccc3c2cnn3C)s1.CC(C)Cc1ccc(S(N)(=O)=O)cc1Nc1nc2c(ccc3cnccc32)s1.COc1ccc(F)cc1Nc1nc2c(ccc3cnccc32)s1.COc1ccc(S(N)(=O)=O)cc1Nc1nc2c(ccc3c2cnn3C)s1.COc1ccc(S(N)(=O)=O)cc1Nc1nc2c(ccc3cnccc32)s1.COc1ccccc1Nc1nc2c(ccc3cnccc32)s1.Cn1ncc2c3nc(Nc4cc(S(N)(=O)=O)ccc4OC(C)(F)F)sc3ccc21.

What is the InChIKey of 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide?

The InChIKey is AEMDBHNXYXPGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2.C19H21N5O2S2.C17H15F2N5O3S2.C17H12FN3OS.C17H14N4O3S2.C17H13N3OS.C16H15N5O3S2/c1-12(2)9-13-3-5-15(28(21,25)26)10-17(13)23-20-24-19-16-7-8-22-11-14(16)4-6-18(19)27-20;1-11(2)8-12-4-5-13(28(20,25)26)9-15(12)22-19-23-18-14-10-21-24(3)16(14)6-7-17(18)27-19;1-17(18,19)27-13-5-3-9(29(20,25)26)7-11(13)22-16-23-15-10-8-21-24(2)12(10)4-6-14(15)28-16;1-22-14-4-3-11(18)8-13(14)20-17-21-16-12-6-7-19-9-10(12)2-5-15(16)23-17;1-24-14-4-3-11(26(18,22)23)8-13(14)20-17-21-16-12-6-7-19-9-10(12)2-5-15(16)25-17;1-21-14-5-3-2-4-13(14)19-17-20-16-12-8-9-18-10-11(12)6-7-15(16)22-17;1-21-12-4-6-14-15(10(12)8-18-21)20-16(25-14)19-11-7-9(26(17,22)23)3-5-13(11)24-2/h3-8,10-12H,9H2,1-2H3,(H,23,24)(H2,21,25,26);4-7,9-11H,8H2,1-3H3,(H,22,23)(H2,20,25,26);3-8H,1-2H3,(H,22,23)(H2,20,25,26);2-9H,1H3,(H,20,21);2-9H,1H3,(H,20,21)(H2,18,22,23);2-10H,1H3,(H,19,20);3-8H,1-2H3,(H,19,20)(H2,17,22,23).

What are the key properties of 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide?

4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide has a molecular weight of 2676.22 g/mol, XLogP of 26.93, 29 rotatable bonds, 12 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(5-fluoro-2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;N-(2-methoxyphenyl)-[1,3]thiazolo[4,5-f]isoquinolin-2-amine;4-methoxy-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide;4-(2-methylpropyl)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzenesulfonamide is sourced from PubChem (CID 157089376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).