4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen

C74H96ClF2N16O11S4- — CID 157343382

About 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen

4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen (PubChem CID 157343382) has the molecular formula C74H96ClF2N16O11S4- and a molecular weight of 1587.40 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen
• PubChem CID: 157343382
• Molecular Formula: C74H96ClF2N16O11S4-
• Molecular Weight: 1587.40 g/mol
• Exact Mass: 1585.60
• IUPAC Name: 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen
• SMILES: COc1cc(N)ncn1.C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@@H](C)n1ccc2c(F)cccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)[O-])cc2)CC1)N1CCCc2cc(F)ccc21.O=C([C@H](O)c1ccccc1Cl)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H26FN5O3S2.C22H22ClN5O4S.C22H26FN3O3S.C5H7N3O.8H2/c1-17-16-29(19-6-8-20(9-7-19)36(33,34)28-25-27-11-15-35-25)13-14-30(17)24(32)18(2)31-12-10-21-22(26)4-3-5-23(21)31;23-19-4-2-1-3-18(19)21(29)22(30)28-13-11-27(12-14-28)16-5-7-17(8-6-16)33(31,32)26-20-9-10-24-15-25-20;1-16(26-10-2-3-17-15-18(23)4-9-21(17)26)22(27)25-13-11-24(12-14-25)19-5-7-20(8-6-19)30(28)29;1-9-5-2-4(6)7-3-8-5;;;;;;;;/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,27,28);1-10,15,21,29H,11-14H2,(H,24,25,26);4-9,15-16H,2-3,10-14H2,1H3,(H,28,29);2-3H,1H3,(H2,6,7,8);8*1H/p-1/t17-,18-;21-;16-;;;;;;;;;/m111........./s1
• InChIKey: ZVYRXBUCYPCXAZ-JBKCOZOMSA-M
• XLogP: 11.24
• TPSA: 331.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.40
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen?

The IUPAC name of 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen (CID 157343382) is 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen.

What is the SMILES notation for 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen?

The canonical SMILES for 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen is COc1cc(N)ncn1.C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@@H](C)n1ccc2c(F)cccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)[O-])cc2)CC1)N1CCCc2cc(F)ccc21.O=C([C@H](O)c1ccccc1Cl)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen?

The InChIKey is ZVYRXBUCYPCXAZ-JBKCOZOMSA-M. The full InChI is InChI=1S/C25H26FN5O3S2.C22H22ClN5O4S.C22H26FN3O3S.C5H7N3O.8H2/c1-17-16-29(19-6-8-20(9-7-19)36(33,34)28-25-27-11-15-35-25)13-14-30(17)24(32)18(2)31-12-10-21-22(26)4-3-5-23(21)31;23-19-4-2-1-3-18(19)21(29)22(30)28-13-11-27(12-14-28)16-5-7-17(8-6-16)33(31,32)26-20-9-10-24-15-25-20;1-16(26-10-2-3-17-15-18(23)4-9-21(17)26)22(27)25-13-11-24(12-14-25)19-5-7-20(8-6-19)30(28)29;1-9-5-2-4(6)7-3-8-5;;;;;;;;/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,27,28);1-10,15,21,29H,11-14H2,(H,24,25,26);4-9,15-16H,2-3,10-14H2,1H3,(H,28,29);2-3H,1H3,(H2,6,7,8);8*1H/p-1/t17-,18-;21-;16-;;;;;;;;;/m111........./s1.

What are the key properties of 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen?

4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen has a molecular weight of 1587.40 g/mol, XLogP of 11.24, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;6-methoxypyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 157343382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).