4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

C71H82ClF2N15O12S5 — CID 160879021

About 4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 160879021) has the molecular formula C71H82ClF2N15O12S5 and a molecular weight of 1571.31 g/mol. Its IUPAC name is 4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• PubChem CID: 160879021
• Molecular Formula: C71H82ClF2N15O12S5
• Molecular Weight: 1571.31 g/mol
• Exact Mass: 1569.45
• IUPAC Name: 4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• SMILES: COC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)c1ccccc1.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO)n1ccc2ccc(Cl)cc21.O=C(Cn1ccc2cc(F)c(F)cc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H26ClN5O4S2.C23H19F2N5O4S2.C23H25N5O4S.6H2/c1-17(30-10-8-18-2-3-19(26)14-23(18)30)24(33)31-12-11-29(15-21(31)16-32)20-4-6-22(7-5-20)37(34,35)28-25-27-9-13-36-25;24-18-11-15-5-7-28(20(15)12-19(18)25)13-21(31)29-8-9-30(22(32)14-29)16-1-3-17(4-2-16)36(33,34)27-23-26-6-10-35-23;1-32-22(18-5-3-2-4-6-18)23(29)28-15-13-27(14-16-28)19-7-9-20(10-8-19)33(30,31)26-21-11-12-24-17-25-21;;;;;;/h2-10,13-14,17,21,32H,11-12,15-16H2,1H3,(H,27,28);1-7,10-12H,8-9,13-14H2,(H,26,27);2-12,17,22H,13-16H2,1H3,(H,24,25,26);6*1H/t17-,21+;;;;;;;;/m1......../s1
• InChIKey: SMUBSYMQZLGLPS-NTSKOOLXSA-N
• XLogP: 10.66
• TPSA: 317.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.31
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (CID 160879021) is 4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is COC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)c1ccccc1.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO)n1ccc2ccc(Cl)cc21.O=C(Cn1ccc2cc(F)c(F)cc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The InChIKey is SMUBSYMQZLGLPS-NTSKOOLXSA-N. The full InChI is InChI=1S/C25H26ClN5O4S2.C23H19F2N5O4S2.C23H25N5O4S.6H2/c1-17(30-10-8-18-2-3-19(26)14-23(18)30)24(33)31-12-11-29(15-21(31)16-32)20-4-6-22(7-5-20)37(34,35)28-25-27-9-13-36-25;24-18-11-15-5-7-28(20(15)12-19(18)25)13-21(31)29-8-9-30(22(32)14-29)16-1-3-17(4-2-16)36(33,34)27-23-26-6-10-35-23;1-32-22(18-5-3-2-4-6-18)23(29)28-15-13-27(14-16-28)19-7-9-20(10-8-19)33(30,31)26-21-11-12-24-17-25-21;;;;;;/h2-10,13-14,17,21,32H,11-12,15-16H2,1H3,(H,27,28);1-7,10-12H,8-9,13-14H2,(H,26,27);2-12,17,22H,13-16H2,1H3,(H,24,25,26);6*1H/t17-,21+;;;;;;;;/m1......../s1.

What are the key properties of 4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 1571.31 g/mol, XLogP of 10.66, 20 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 160879021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).