(S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide

C30H44NO2PS — CID 166597654

IUPAC(S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc([C@H](N[S@@](=O)C(C)(C)C)c2ccccc2P(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C30H44NO2PS/c1-30(2,3)35(32)31-29(23-19-21-24(33-4)22-20-23)27-17-11-12-18-28(27)34(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h11-12,17-22,25-26,29,31H,5-10,13-16H2,1-4H3/t29-,35-/m0/s1
InChIKeyAMJUUQQEJOWQMC-YTWZBVJHSA-N
MW513.73 g/mol
LogP7.61
Rot. Bonds8

About (S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 166597654) has the molecular formula C30H44NO2PS and a molecular weight of 513.73 g/mol. Its IUPAC name is (S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID166597654
Molecular FormulaC30H44NO2PS
Molecular Weight513.73 g/mol
Exact Mass513.28
IUPAC Name(S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc([C@H](N[S@@](=O)C(C)(C)C)c2ccccc2P(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C30H44NO2PS/c1-30(2,3)35(32)31-29(23-19-21-24(33-4)22-20-23)27-17-11-12-18-28(27)34(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h11-12,17-22,25-26,29,31H,5-10,13-16H2,1-4H3/t29-,35-/m0/s1
InChIKeyAMJUUQQEJOWQMC-YTWZBVJHSA-N
XLogP7.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 156620879
N-[(R)-(2-ditert-butylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 162393889
(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 178184331
(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 166597619
N-[(R)-(2-dicyclohexylphosphanyl-3-phenylmethoxyphenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 162393758
(S)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-dicyclohexylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
CID 163355349
N-[(R)-(2-diphenylphosphanylphenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 154703010
N-[(R)-(2-dicyclohexylphosphanylphenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide
CID 154725985
(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 155293982
(R)-N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
CID 164887402
(R)-N-[(R)-(2-dicyclohexylphosphanylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]methyl]-N,2-dimethylpropane-2-sulfinamide
CID 156620899
(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
CID 169448786

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (CID 166597654) is (S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide is COc1ccc([C@H](N[S@@](=O)C(C)(C)C)c2ccccc2P(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of (S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is AMJUUQQEJOWQMC-YTWZBVJHSA-N. The full InChI is InChI=1S/C30H44NO2PS/c1-30(2,3)35(32)31-29(23-19-21-24(33-4)22-20-23)27-17-11-12-18-28(27)34(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h11-12,17-22,25-26,29,31H,5-10,13-16H2,1-4H3/t29-,35-/m0/s1.
What are the key properties of (S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 513.73 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166597654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).