(S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide

C39H62NO2PS — CID 163355349

IUPAC(S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCOc1c(C(C)(C)C)cc([C@@H](c2ccccc2P(C2CCCCC2)C2CCCCC2)N(C)[S@@](=O)C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C39H62NO2PS/c1-37(2,3)32-26-28(27-33(36(32)42-11)38(4,5)6)35(40(10)44(41)39(7,8)9)31-24-18-19-25-34(31)43(29-20-14-12-15-21-29)30-22-16-13-17-23-30/h18-19,24-27,29-30,35H,12-17,20-23H2,1-11H3/t35-,44-/m0/s1
InChIKeySEAVUEGEEBNFGF-BTDRIEDLSA-N
MW639.97 g/mol
LogP10.55
Rot. Bonds8

About (S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide

(S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide (PubChem CID 163355349) has the molecular formula C39H62NO2PS and a molecular weight of 639.97 g/mol. Its IUPAC name is (S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
PubChem CID163355349
Molecular FormulaC39H62NO2PS
Molecular Weight639.97 g/mol
Exact Mass639.42
IUPAC Name(S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCOc1c(C(C)(C)C)cc([C@@H](c2ccccc2P(C2CCCCC2)C2CCCCC2)N(C)[S@@](=O)C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C39H62NO2PS/c1-37(2,3)32-26-28(27-33(36(32)42-11)38(4,5)6)35(40(10)44(41)39(7,8)9)31-24-18-19-25-34(31)43(29-20-14-12-15-21-29)30-22-16-13-17-23-30/h18-19,24-27,29-30,35H,12-17,20-23H2,1-11H3/t35-,44-/m0/s1
InChIKeySEAVUEGEEBNFGF-BTDRIEDLSA-N
XLogP10.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.97
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide 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 (S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide (CID 163355349) is (S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide is COc1c(C(C)(C)C)cc([C@@H](c2ccccc2P(C2CCCCC2)C2CCCCC2)N(C)[S@@](=O)C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?
The InChIKey is SEAVUEGEEBNFGF-BTDRIEDLSA-N. The full InChI is InChI=1S/C39H62NO2PS/c1-37(2,3)32-26-28(27-33(36(32)42-11)38(4,5)6)35(40(10)44(41)39(7,8)9)31-24-18-19-25-34(31)43(29-20-14-12-15-21-29)30-22-16-13-17-23-30/h18-19,24-27,29-30,35H,12-17,20-23H2,1-11H3/t35-,44-/m0/s1.
What are the key properties of (S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?
(S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide has a molecular weight of 639.97 g/mol, XLogP of 10.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide is sourced from PubChem (CID 163355349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).