4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

C74H86Cl2N16O9S4 — CID 162183531

About 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 162183531) has the molecular formula C74H86Cl2N16O9S4 and a molecular weight of 1542.78 g/mol. Its IUPAC name is 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• PubChem CID: 162183531
• Molecular Formula: C74H86Cl2N16O9S4
• Molecular Weight: 1542.78 g/mol
• Exact Mass: 1540.50
• IUPAC Name: 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• SMILES: Cc1cc(Cl)ccc1NC(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C(C(c1ccccc1)C1CCCC1)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C(Cn1ccc2cc(Cl)cnc21)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H31N5O3S.C24H27ClN6O3S.C23H22ClN5O3S2.3H2/c33-27(26(22-8-4-5-9-22)21-6-2-1-3-7-21)32-18-16-31(17-19-32)23-10-12-24(13-11-23)36(34,35)30-25-14-15-28-20-29-25;1-17-15-19(25)3-8-22(17)28-18(2)24(32)31-13-11-30(12-14-31)20-4-6-21(7-5-20)35(33,34)29-23-9-10-26-16-27-23;24-19-13-18-7-11-29(22(18)26-14-19)15-21(30)28-9-5-17(6-10-28)16-1-3-20(4-2-16)34(31,32)27-23-25-8-12-33-23;;;/h1-3,6-7,10-15,20,22,26H,4-5,8-9,16-19H2,(H,28,29,30);3-10,15-16,18,28H,11-14H2,1-2H3,(H,26,27,29);1-4,7-8,11-14,17H,5-6,9-10,15H2,(H,25,27);3*1H
• InChIKey: ZPIYZMRQSKOKRD-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 300.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1542.78
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (CID 162183531) is 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is Cc1cc(Cl)ccc1NC(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C(C(c1ccccc1)C1CCCC1)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C(Cn1ccc2cc(Cl)cnc21)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The InChIKey is ZPIYZMRQSKOKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S.C24H27ClN6O3S.C23H22ClN5O3S2.3H2/c33-27(26(22-8-4-5-9-22)21-6-2-1-3-7-21)32-18-16-31(17-19-32)23-10-12-24(13-11-23)36(34,35)30-25-14-15-28-20-29-25;1-17-15-19(25)3-8-22(17)28-18(2)24(32)31-13-11-30(12-14-31)20-4-6-21(7-5-20)35(33,34)29-23-9-10-26-16-27-23;24-19-13-18-7-11-29(22(18)26-14-19)15-21(30)28-9-5-17(6-10-28)16-1-3-20(4-2-16)34(31,32)27-23-25-8-12-33-23;;;/h1-3,6-7,10-15,20,22,26H,4-5,8-9,16-19H2,(H,28,29,30);3-10,15-16,18,28H,11-14H2,1-2H3,(H,26,27,29);1-4,7-8,11-14,17H,5-6,9-10,15H2,(H,25,27);3*1H.

What are the key properties of 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 1542.78 g/mol, XLogP of 12.38, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 162183531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).