sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide

C38H40ClNNaO5S- — CID 159695387

About sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide

sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide (PubChem CID 159695387) has the molecular formula C38H40ClNNaO5S- and a molecular weight of 681.25 g/mol. Its IUPAC name is sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide.

Molecular Properties

• Compound Name: sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide
• PubChem CID: 159695387
• Molecular Formula: C38H40ClNNaO5S-
• Molecular Weight: 681.25 g/mol
• Exact Mass: 680.22
• IUPAC Name: sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide
• SMILES: Cc1cc(Cl)ccc1-c1ccc(NC(=O)[C@@H](Cc2ccc(C(=O)CCC[S-](=O)=O)cc2)c2ccc(/C=C/C(C)(C)C)cc2)cc1.[Na+].[OH-]
• InChI: InChI=1S/C38H39ClNO4S.Na.H2O/c1-26-24-32(39)17-20-34(26)29-15-18-33(19-16-29)40-37(42)35(30-11-7-27(8-12-30)21-22-38(2,3)4)25-28-9-13-31(14-10-28)36(41)6-5-23-45(43)44;;/h7-22,24,35H,5-6,23,25H2,1-4H3,(H,40,42);;1H2/q-1;+1;/p-1/b22-21+;;/t35-;;/m0../s1
• InChIKey: BGEGEPOFCUUSLL-NMVHGCJASA-M
• XLogP: 6.44
• TPSA: 110.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.25
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide?

The IUPAC name of sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide (CID 159695387) is sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide.

What is the SMILES notation for sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide?

The canonical SMILES for sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide is Cc1cc(Cl)ccc1-c1ccc(NC(=O)[C@@H](Cc2ccc(C(=O)CCC[S-](=O)=O)cc2)c2ccc(/C=C/C(C)(C)C)cc2)cc1.[Na+].[OH-].

What is the InChIKey of sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide?

The InChIKey is BGEGEPOFCUUSLL-NMVHGCJASA-M. The full InChI is InChI=1S/C38H39ClNO4S.Na.H2O/c1-26-24-32(39)17-20-34(26)29-15-18-33(19-16-29)40-37(42)35(30-11-7-27(8-12-30)21-22-38(2,3)4)25-28-9-13-31(14-10-28)36(41)6-5-23-45(43)44;;/h7-22,24,35H,5-6,23,25H2,1-4H3,(H,40,42);;1H2/q-1;+1;/p-1/b22-21+;;/t35-;;/m0../s1.

What are the key properties of sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide?

sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide has a molecular weight of 681.25 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide is sourced from PubChem (CID 159695387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).