(R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide

C29H48NOPS — CID 162420735

IUPAC(R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)P(c1ccccc1[C@@H](N[S@](=O)C(C)(C)C)C12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C29H48NOPS/c1-26(2,3)32(27(4,5)6)24-13-11-10-12-23(24)25(30-33(31)28(7,8)9)29-17-20-14-21(18-29)16-22(15-20)19-29/h10-13,20-22,25,30H,14-19H2,1-9H3/t20?,21?,22?,25-,29?,33-/m1/s1
InChIKeyANDAEMPIIGEHED-DCHPEXOPSA-N
MW489.75 g/mol
LogP7.70
Rot. Bonds5

About (R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide

(R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 162420735) has the molecular formula C29H48NOPS and a molecular weight of 489.75 g/mol. Its IUPAC name is (R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID162420735
Molecular FormulaC29H48NOPS
Molecular Weight489.75 g/mol
Exact Mass489.32
IUPAC Name(R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)P(c1ccccc1[C@@H](N[S@](=O)C(C)(C)C)C12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C29H48NOPS/c1-26(2,3)32(27(4,5)6)24-13-11-10-12-23(24)25(30-33(31)28(7,8)9)29-17-20-14-21(18-29)16-22(15-20)19-29/h10-13,20-22,25,30H,14-19H2,1-9H3/t20?,21?,22?,25-,29?,33-/m1/s1
InChIKeyANDAEMPIIGEHED-DCHPEXOPSA-N
XLogP7.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 162393879
(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 171672704
(R)-N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
CID 164887402
(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
CID 169448786
(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]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 178184331
(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 155293982
N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide
CID 156599796
(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
CID 178184236
N-[(R)-(2-diphenylphosphanylphenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 154703010
(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
CID 178184266
(R)-N-[(S)-(2-diphenylphosphanylphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-2-methylpropane-2-sulfinamide
CID 156620841

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide (CID 162420735) is (R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)P(c1ccccc1[C@@H](N[S@](=O)C(C)(C)C)C12CC3CC(CC(C3)C1)C2)C(C)(C)C.
What is the InChIKey of (R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ANDAEMPIIGEHED-DCHPEXOPSA-N. The full InChI is InChI=1S/C29H48NOPS/c1-26(2,3)32(27(4,5)6)24-13-11-10-12-23(24)25(30-33(31)28(7,8)9)29-17-20-14-21(18-29)16-22(15-20)19-29/h10-13,20-22,25,30H,14-19H2,1-9H3/t20?,21?,22?,25-,29?,33-/m1/s1.
What are the key properties of (R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 489.75 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162420735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).