4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

C71H81Cl2FN14O11S5 — CID 159568468

About 4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 159568468) has the molecular formula C71H81Cl2FN14O11S5 and a molecular weight of 1556.75 g/mol. Its IUPAC name is 4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• PubChem CID: 159568468
• Molecular Formula: C71H81Cl2FN14O11S5
• Molecular Weight: 1556.75 g/mol
• Exact Mass: 1554.42
• IUPAC Name: 4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• SMILES: C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(Cl)cc21.C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)COc1ccc(F)c(Cl)c1.O=C(C1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)N1CCCc2ccccc21.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H27N5O3S.C24H22ClN5O4S2.C22H22ClFN4O4S2.5H2/c31-25(30-15-3-5-19-4-1-2-6-23(19)30)20-12-16-29(17-13-20)21-7-9-22(10-8-21)34(32,33)28-24-11-14-26-18-27-24;1-16(29-10-8-17-2-3-18(25)14-21(17)29)23(32)28-11-12-30(22(31)15-28)19-4-6-20(7-5-19)36(33,34)27-24-26-9-13-35-24;1-15-13-27(9-10-28(15)21(29)14-32-17-4-7-20(24)19(23)12-17)16-2-5-18(6-3-16)34(30,31)26-22-25-8-11-33-22;;;;;/h1-2,4,6-11,14,18,20H,3,5,12-13,15-17H2,(H,26,27,28);2-10,13-14,16H,11-12,15H2,1H3,(H,26,27);2-8,11-12,15H,9-10,13-14H2,1H3,(H,25,26);5*1H/t;16-;15-;;;;;/m.01...../s1
• InChIKey: MHMVMZLJFLWGDA-CVWHWIMOSA-N
• XLogP: 12.54
• TPSA: 291.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1556.75
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (CID 159568468) is 4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(Cl)cc21.C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)COc1ccc(F)c(Cl)c1.O=C(C1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)N1CCCc2ccccc21.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The InChIKey is MHMVMZLJFLWGDA-CVWHWIMOSA-N. The full InChI is InChI=1S/C25H27N5O3S.C24H22ClN5O4S2.C22H22ClFN4O4S2.5H2/c31-25(30-15-3-5-19-4-1-2-6-23(19)30)20-12-16-29(17-13-20)21-7-9-22(10-8-21)34(32,33)28-24-11-14-26-18-27-24;1-16(29-10-8-17-2-3-18(25)14-21(17)29)23(32)28-11-12-30(22(31)15-28)19-4-6-20(7-5-19)36(33,34)27-24-26-9-13-35-24;1-15-13-27(9-10-28(15)21(29)14-32-17-4-7-20(24)19(23)12-17)16-2-5-18(6-3-16)34(30,31)26-22-25-8-11-33-22;;;;;/h1-2,4,6-11,14,18,20H,3,5,12-13,15-17H2,(H,26,27,28);2-10,13-14,16H,11-12,15H2,1H3,(H,26,27);2-8,11-12,15H,9-10,13-14H2,1H3,(H,25,26);5*1H/t;16-;15-;;;;;/m.01...../s1.

What are the key properties of 4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 1556.75 g/mol, XLogP of 12.54, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159568468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).