4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate

C40H41ClNO4S- — CID 162042569

IUPAC4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)[C@@H](Cc2ccc(C(=O)CCCS(=O)[O-])cc2)c2ccc(C3=CCC(C)(C)CC3)cc2)cc1
InChIInChI=1S/C40H42ClNO4S/c1-27-25-34(41)16-19-36(27)31-14-17-35(18-15-31)42-39(44)37(26-28-6-8-33(9-7-28)38(43)5-4-24-47(45)46)32-12-10-29(11-13-32)30-20-22-40(2,3)23-21-30/h6-20,25,37H,4-5,21-24,26H2,1-3H3,(H,42,44)(H,45,46)/p-1/t37-/m0/s1
InChIKeyDLYGQBGOWYTNCP-QNGWXLTQSA-M
MW667.29 g/mol
LogP9.72
Rot. Bonds12

About 4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate

4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate (PubChem CID 162042569) has the molecular formula C40H41ClNO4S- and a molecular weight of 667.29 g/mol. Its IUPAC name is 4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate.

Molecular Properties

Compound Name4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate
PubChem CID162042569
Molecular FormulaC40H41ClNO4S-
Molecular Weight667.29 g/mol
Exact Mass666.25
IUPAC Name4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)[C@@H](Cc2ccc(C(=O)CCCS(=O)[O-])cc2)c2ccc(C3=CCC(C)(C)CC3)cc2)cc1
InChIInChI=1S/C40H42ClNO4S/c1-27-25-34(41)16-19-36(27)31-14-17-35(18-15-31)42-39(44)37(26-28-6-8-33(9-7-28)38(43)5-4-24-47(45)46)32-12-10-29(11-13-32)30-20-22-40(2,3)23-21-30/h6-20,25,37H,4-5,21-24,26H2,1-3H3,(H,42,44)(H,45,46)/p-1/t37-/m0/s1
InChIKeyDLYGQBGOWYTNCP-QNGWXLTQSA-M
XLogP9.72
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.29
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate?
The IUPAC name of 4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate (CID 162042569) is 4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate.
What is the SMILES notation for 4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate?
The canonical SMILES for 4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate is Cc1cc(Cl)ccc1-c1ccc(NC(=O)[C@@H](Cc2ccc(C(=O)CCCS(=O)[O-])cc2)c2ccc(C3=CCC(C)(C)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate?
The InChIKey is DLYGQBGOWYTNCP-QNGWXLTQSA-M. The full InChI is InChI=1S/C40H42ClNO4S/c1-27-25-34(41)16-19-36(27)31-14-17-35(18-15-31)42-39(44)37(26-28-6-8-33(9-7-28)38(43)5-4-24-47(45)46)32-12-10-29(11-13-32)30-20-22-40(2,3)23-21-30/h6-20,25,37H,4-5,21-24,26H2,1-3H3,(H,42,44)(H,45,46)/p-1/t37-/m0/s1.
What are the key properties of 4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate?
4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate has a molecular weight of 667.29 g/mol, XLogP of 9.72, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate is sourced from PubChem (CID 162042569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).