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

C30H32NO2PS — CID 166597619

IUPAC(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc([C@@H](N[S@@](=O)C(C)(C)C)c2ccccc2P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H32NO2PS/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/h5-22,29,31H,1-4H3/t29-,35+/m1/s1
InChIKeyJSJZIHJKTOOMLL-UYHPJTEGSA-N
MW501.63 g/mol
LogP5.59
Rot. Bonds8

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

(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 166597619) has the molecular formula C30H32NO2PS and a molecular weight of 501.63 g/mol. Its IUPAC name is (S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID166597619
Molecular FormulaC30H32NO2PS
Molecular Weight501.63 g/mol
Exact Mass501.19
IUPAC Name(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc([C@@H](N[S@@](=O)C(C)(C)C)c2ccccc2P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H32NO2PS/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/h5-22,29,31H,1-4H3/t29-,35+/m1/s1
InChIKeyJSJZIHJKTOOMLL-UYHPJTEGSA-N
XLogP5.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.59
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

N-[(R)-(2-diphenylphosphanylphenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 154703010
N-[(R)-(2-ditert-butylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 162393889
(S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 166597654
(R)-N-[(S)-(2-diphenylphosphanylphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-2-methylpropane-2-sulfinamide
CID 156620841
(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 178184331
(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 164887393
N-[(S)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
CID 155885270
N-[(1R)-2-diphenylphosphanyl-1-(2-diphenylphosphanylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 154728529
(R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide
CID 155293916
(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 155293982
(S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide
CID 172640818
(S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide
CID 134941098

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (CID 166597619) is (S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(R)-(2-diphenylphosphanylphenyl)-(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-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is JSJZIHJKTOOMLL-UYHPJTEGSA-N. The full InChI is InChI=1S/C30H32NO2PS/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/h5-22,29,31H,1-4H3/t29-,35+/m1/s1.
What are the key properties of (S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 501.63 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166597619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).