(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide

C39H54NOPS — CID 178184236

About (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide

(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide (PubChem CID 178184236) 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]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
• PubChem CID: 178184236
• Molecular Formula: C39H54NOPS
• Molecular Weight: 615.91 g/mol
• Exact Mass: 615.37
• IUPAC Name: (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
• SMILES: Cc1ccccc1[C@H](c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)N(C)[S@](=O)C(C)(C)C
• InChI: InChI=1S/C39H54NOPS/c1-26-10-6-7-11-33(26)36(40(5)43(41)37(2,3)4)34-12-8-9-13-35(34)42(38-20-27-14-28(21-38)16-29(15-27)22-38)39-23-30-17-31(24-39)19-32(18-30)25-39/h6-13,27-32,36H,14-25H2,1-5H3/t27?,28?,29?,30?,31?,32?,36-,38?,39?,42?,43-/m1/s1
• InChIKey: SKODEZJFVDWMJB-XSQWHFTHSA-N
• XLogP: 9.52
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.91
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide (CID 178184236) is (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide is Cc1ccccc1[C@H](c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)N(C)[S@](=O)C(C)(C)C.

What is the InChIKey of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?

The InChIKey is SKODEZJFVDWMJB-XSQWHFTHSA-N. The full InChI is InChI=1S/C39H54NOPS/c1-26-10-6-7-11-33(26)36(40(5)43(41)37(2,3)4)34-12-8-9-13-35(34)42(38-20-27-14-28(21-38)16-29(15-27)22-38)39-23-30-17-31(24-39)19-32(18-30)25-39/h6-13,27-32,36H,14-25H2,1-5H3/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]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?

(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide has a molecular weight of 615.91 g/mol, XLogP of 9.52, 7 rotatable bonds, 0 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]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide is sourced from PubChem (CID 178184236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).