(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide

C39H54NOPS — CID 178184296

IUPAC(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc(C)cc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C39H54NOPS/c1-25-10-26(2)12-33(11-25)36(40-43(41)37(3,4)5)34-8-6-7-9-35(34)42(38-19-27-13-28(20-38)15-29(14-27)21-38)39-22-30-16-31(23-39)18-32(17-30)24-39/h6-12,27-32,36,40H,13-24H2,1-5H3/t27?,28?,29?,30?,31?,32?,36-,38?,39?,42?,43-/m1/s1
InChIKeyCFVSUHDMEAHOGI-XSQWHFTHSA-N
MW615.91 g/mol
LogP9.49
Rot. Bonds7

About (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide

(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 178184296) has the molecular formula C39H54NOPS and a molecular weight of 615.91 g/mol. Its IUPAC name is (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID178184296
Molecular FormulaC39H54NOPS
Molecular Weight615.91 g/mol
Exact Mass615.37
IUPAC Name(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc(C)cc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C39H54NOPS/c1-25-10-26(2)12-33(11-25)36(40-43(41)37(3,4)5)34-8-6-7-9-35(34)42(38-19-27-13-28(20-38)15-29(14-27)21-38)39-22-30-16-31(23-39)18-32(17-30)24-39/h6-12,27-32,36,40H,13-24H2,1-5H3/t27?,28?,29?,30?,31?,32?,36-,38?,39?,42?,43-/m1/s1
InChIKeyCFVSUHDMEAHOGI-XSQWHFTHSA-N
XLogP9.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.91
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide (CID 178184296) is (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide is Cc1cc(C)cc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is CFVSUHDMEAHOGI-XSQWHFTHSA-N. The full InChI is InChI=1S/C39H54NOPS/c1-25-10-26(2)12-33(11-25)36(40-43(41)37(3,4)5)34-8-6-7-9-35(34)42(38-19-27-13-28(20-38)15-29(14-27)21-38)39-22-30-16-31(23-39)18-32(17-30)24-39/h6-12,27-32,36,40H,13-24H2,1-5H3/t27?,28?,29?,30?,31?,32?,36-,38?,39?,42?,43-/m1/s1.
What are the key properties of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 615.91 g/mol, XLogP of 9.49, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 178184296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).