(3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide

C33H36ClFN4O3S — CID 142111617

About (3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide

(3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide (PubChem CID 142111617) has the molecular formula C33H36ClFN4O3S and a molecular weight of 623.19 g/mol. Its IUPAC name is (3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide.

Molecular Properties

• Compound Name: (3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide
• PubChem CID: 142111617
• Molecular Formula: C33H36ClFN4O3S
• Molecular Weight: 623.19 g/mol
• Exact Mass: 622.22
• IUPAC Name: (3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide
• SMILES: C[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@H](NS(=O)(=O)c1cccc(Cl)c1)CCC2(C)C)c1ccc(F)cc1
• InChI: InChI=1S/C33H36ClFN4O3S/c1-22(23-8-10-25(35)11-9-23)18-32(40)39(21-31-36-16-17-38(31)4)26-12-13-29-28(20-26)30(14-15-33(29,2)3)37-43(41,42)27-7-5-6-24(34)19-27/h5-13,16-17,19-20,22,30,37H,14-15,18,21H2,1-4H3/t22-,30+/m0/s1
• InChIKey: ZTPUMEINBKHLDO-SMSORMJASA-N
• XLogP: 7.03
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.19
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide?

The IUPAC name of (3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide (CID 142111617) is (3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide.

What is the SMILES notation for (3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide?

The canonical SMILES for (3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide is C[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@H](NS(=O)(=O)c1cccc(Cl)c1)CCC2(C)C)c1ccc(F)cc1.

What is the InChIKey of (3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide?

The InChIKey is ZTPUMEINBKHLDO-SMSORMJASA-N. The full InChI is InChI=1S/C33H36ClFN4O3S/c1-22(23-8-10-25(35)11-9-23)18-32(40)39(21-31-36-16-17-38(31)4)26-12-13-29-28(20-26)30(14-15-33(29,2)3)37-43(41,42)27-7-5-6-24(34)19-27/h5-13,16-17,19-20,22,30,37H,14-15,18,21H2,1-4H3/t22-,30+/m0/s1.

What are the key properties of (3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide?

(3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide has a molecular weight of 623.19 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide is sourced from PubChem (CID 142111617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).