(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide

C38H52NO2PS — CID 178184331

IUPAC(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C38H52NO2PS/c1-36(2,3)43(40)39-35(31-9-11-32(41-4)12-10-31)33-7-5-6-8-34(33)42(37-19-25-13-26(20-37)15-27(14-25)21-37)38-22-28-16-29(23-38)18-30(17-28)24-38/h5-12,25-30,35,39H,13-24H2,1-4H3/t25?,26?,27?,28?,29?,30?,35-,37?,38?,42?,43-/m1/s1
InChIKeyQXPSGJQKOZSRTF-AUQQFAKASA-N
MW617.88 g/mol
LogP8.88
Rot. Bonds8

About (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide

(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 178184331) has the molecular formula C38H52NO2PS and a molecular weight of 617.88 g/mol. Its IUPAC name is (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID178184331
Molecular FormulaC38H52NO2PS
Molecular Weight617.88 g/mol
Exact Mass617.35
IUPAC Name(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C38H52NO2PS/c1-36(2,3)43(40)39-35(31-9-11-32(41-4)12-10-31)33-7-5-6-8-34(33)42(37-19-25-13-26(20-37)15-27(14-25)21-37)38-22-28-16-29(23-38)18-30(17-28)24-38/h5-12,25-30,35,39H,13-24H2,1-4H3/t25?,26?,27?,28?,29?,30?,35-,37?,38?,42?,43-/m1/s1
InChIKeyQXPSGJQKOZSRTF-AUQQFAKASA-N
XLogP8.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.88
LogP ≤ 58.88
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-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 178184296
(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
CID 169448786
(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 171672704
(S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 166597654
N-[(R)-(2-ditert-butylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 162393889
(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 166597619
N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide
CID 156599796
N-[(R)-(2-diphenylphosphanylphenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 154703010
(R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 162420735
(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 155293982
(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
CID 178184266
(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
CID 178184236

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (CID 178184331) is (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide is COc1ccc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is QXPSGJQKOZSRTF-AUQQFAKASA-N. The full InChI is InChI=1S/C38H52NO2PS/c1-36(2,3)43(40)39-35(31-9-11-32(41-4)12-10-31)33-7-5-6-8-34(33)42(37-19-25-13-26(20-37)15-27(14-25)21-37)38-22-28-16-29(23-38)18-30(17-28)24-38/h5-12,25-30,35,39H,13-24H2,1-4H3/t25?,26?,27?,28?,29?,30?,35-,37?,38?,42?,43-/m1/s1.
What are the key properties of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 617.88 g/mol, XLogP of 8.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 178184331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).