4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C73H84Cl3FN14O11S5 — CID 158090314

About 4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 158090314) has the molecular formula C73H84Cl3FN14O11S5 and a molecular weight of 1619.25 g/mol. Its IUPAC name is 4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 158090314
• Molecular Formula: C73H84Cl3FN14O11S5
• Molecular Weight: 1619.25 g/mol
• Exact Mass: 1616.41
• IUPAC Name: 4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO)n1ccc2c(F)cccc21.Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.O=C(CCc1ccccc1Cl)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H22Cl2N4O4S2.C25H26FN5O4S2.C23H24ClN5O3S.6H2/c1-15-21(23(29-35-15)22-19(26)3-2-4-20(22)27)24(32)31-12-9-17(10-13-31)16-5-7-18(8-6-16)37(33,34)30-25-28-11-14-36-25;1-17(30-11-9-21-22(26)3-2-4-23(21)30)24(33)31-13-12-29(15-19(31)16-32)18-5-7-20(8-6-18)37(34,35)28-25-27-10-14-36-25;24-21-4-2-1-3-18(21)5-10-23(30)29-15-13-28(14-16-29)19-6-8-20(9-7-19)33(31,32)27-22-11-12-25-17-26-22;;;;;;/h2-8,11,14,17H,9-10,12-13H2,1H3,(H,28,30);2-11,14,17,19,32H,12-13,15-16H2,1H3,(H,27,28);1-4,6-9,11-12,17H,5,10,13-16H2,(H,25,26,27);6*1H/t;17-,19+;;;;;;;/m.1......./s1
• InChIKey: FOAGHFKKBYWUNU-PFXLFWPVSA-N
• XLogP: 14.23
• TPSA: 308.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.25
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 158090314) is 4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO)n1ccc2c(F)cccc21.Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.O=C(CCc1ccccc1Cl)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is FOAGHFKKBYWUNU-PFXLFWPVSA-N. The full InChI is InChI=1S/C25H22Cl2N4O4S2.C25H26FN5O4S2.C23H24ClN5O3S.6H2/c1-15-21(23(29-35-15)22-19(26)3-2-4-20(22)27)24(32)31-12-9-17(10-13-31)16-5-7-18(8-6-16)37(33,34)30-25-28-11-14-36-25;1-17(30-11-9-21-22(26)3-2-4-23(21)30)24(33)31-13-12-29(15-19(31)16-32)18-5-7-20(8-6-18)37(34,35)28-25-27-10-14-36-25;24-21-4-2-1-3-18(21)5-10-23(30)29-15-13-28(14-16-29)19-6-8-20(9-7-19)33(31,32)27-22-11-12-25-17-26-22;;;;;;/h2-8,11,14,17H,9-10,12-13H2,1H3,(H,28,30);2-11,14,17,19,32H,12-13,15-16H2,1H3,(H,27,28);1-4,6-9,11-12,17H,5,10,13-16H2,(H,25,26,27);6*1H/t;17-,19+;;;;;;;/m.1......./s1.

What are the key properties of 4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1619.25 g/mol, XLogP of 14.23, 20 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158090314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).