(S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide

C39H50NO2PS — CID 178184062

IUPAC(S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide
SMILESCOc1c(C(C)(C)C)cc(-c2ccccc2[C@H](CP(c2ccccc2)c2ccccc2)N[S@@](=O)C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C39H50NO2PS/c1-37(2,3)33-25-28(26-34(36(33)42-10)38(4,5)6)31-23-17-18-24-32(31)35(40-44(41)39(7,8)9)27-43(29-19-13-11-14-20-29)30-21-15-12-16-22-30/h11-26,35,40H,27H2,1-10H3/t35-,44-/m0/s1
InChIKeyVXLTVDIYSIOQSB-BTDRIEDLSA-N
MW627.88 g/mol
LogP9.18
Rot. Bonds9

About (S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide (PubChem CID 178184062) has the molecular formula C39H50NO2PS and a molecular weight of 627.88 g/mol. Its IUPAC name is (S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide
PubChem CID178184062
Molecular FormulaC39H50NO2PS
Molecular Weight627.88 g/mol
Exact Mass627.33
IUPAC Name(S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide
SMILESCOc1c(C(C)(C)C)cc(-c2ccccc2[C@H](CP(c2ccccc2)c2ccccc2)N[S@@](=O)C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C39H50NO2PS/c1-37(2,3)33-25-28(26-34(36(33)42-10)38(4,5)6)31-23-17-18-24-32(31)35(40-44(41)39(7,8)9)27-43(29-19-13-11-14-20-29)30-21-15-12-16-22-30/h11-26,35,40H,27H2,1-10H3/t35-,44-/m0/s1
InChIKeyVXLTVDIYSIOQSB-BTDRIEDLSA-N
XLogP9.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.88
LogP ≤ 59.18
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-[1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide
CID 155887976
N-[(1S)-2-diphenylphosphanyl-1-[2-[2,6-di(propan-2-yl)phenyl]phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 162393755
N-[(1R)-2-diphenylphosphanyl-1-(2-diphenylphosphanylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 154728529
N-[2-diphenylphosphanyl-1-[2-tri(propan-2-yl)silyloxyphenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 170920760
(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 164887393
(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
N-[(S)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
CID 155885270
(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 166597619
(R)-N-[(1R)-1-(6-amino-3-phenylpyridazin-4-yl)propyl]-2-methylpropane-2-sulfinamide
CID 130387121
(R)-N-[(1S)-1-(6-amino-3-phenylpyridazin-4-yl)propyl]-2-methylpropane-2-sulfinamide
CID 130387150
(S)-2-methyl-N-[(1R)-3-oxo-1-phenylbutyl]propane-2-sulfinamide
CID 11288614

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide (CID 178184062) is (S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide is COc1c(C(C)(C)C)cc(-c2ccccc2[C@H](CP(c2ccccc2)c2ccccc2)N[S@@](=O)C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is VXLTVDIYSIOQSB-BTDRIEDLSA-N. The full InChI is InChI=1S/C39H50NO2PS/c1-37(2,3)33-25-28(26-34(36(33)42-10)38(4,5)6)31-23-17-18-24-32(31)35(40-44(41)39(7,8)9)27-43(29-19-13-11-14-20-29)30-21-15-12-16-22-30/h11-26,35,40H,27H2,1-10H3/t35-,44-/m0/s1.
What are the key properties of (S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 627.88 g/mol, XLogP of 9.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 178184062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).