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

C40H56NOPS — CID 178184266

IUPAC(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCc1cc(C)cc([C@@H](c2ccccc2P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)N(C)[S@](=O)C(C)(C)C)c1
InChIInChI=1S/C40H56NOPS/c1-26-11-27(2)13-34(12-26)37(41(6)44(42)38(3,4)5)35-9-7-8-10-36(35)43(39-20-28-14-29(21-39)16-30(15-28)22-39)40-23-31-17-32(24-40)19-33(18-31)25-40/h7-13,28-33,37H,14-25H2,1-6H3/t28?,29?,30?,31?,32?,33?,37-,39?,40?,43?,44+/m0/s1
InChIKeyLGMOVRJYYJLHFW-FYIPHVAISA-N
MW629.94 g/mol
LogP9.83
Rot. Bonds7

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

(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide (PubChem CID 178184266) has the molecular formula C40H56NOPS and a molecular weight of 629.94 g/mol. Its IUPAC name is (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
PubChem CID178184266
Molecular FormulaC40H56NOPS
Molecular Weight629.94 g/mol
Exact Mass629.38
IUPAC Name(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCc1cc(C)cc([C@@H](c2ccccc2P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)N(C)[S@](=O)C(C)(C)C)c1
InChIInChI=1S/C40H56NOPS/c1-26-11-27(2)13-34(12-26)37(41(6)44(42)38(3,4)5)35-9-7-8-10-36(35)43(39-20-28-14-29(21-39)16-30(15-28)22-39)40-23-31-17-32(24-40)19-33(18-31)25-40/h7-13,28-33,37H,14-25H2,1-6H3/t28?,29?,30?,31?,32?,33?,37-,39?,40?,43?,44+/m0/s1
InChIKeyLGMOVRJYYJLHFW-FYIPHVAISA-N
XLogP9.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.94
LogP ≤ 59.83
H-Bond Donors ≤ 50
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-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide (CID 178184266) is (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide is Cc1cc(C)cc([C@@H](c2ccccc2P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)N(C)[S@](=O)C(C)(C)C)c1.
What is the InChIKey of (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?
The InChIKey is LGMOVRJYYJLHFW-FYIPHVAISA-N. The full InChI is InChI=1S/C40H56NOPS/c1-26-11-27(2)13-34(12-26)37(41(6)44(42)38(3,4)5)35-9-7-8-10-36(35)43(39-20-28-14-29(21-39)16-30(15-28)22-39)40-23-31-17-32(24-40)19-33(18-31)25-40/h7-13,28-33,37H,14-25H2,1-6H3/t28?,29?,30?,31?,32?,33?,37-,39?,40?,43?,44+/m0/s1.
What are the key properties of (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?
(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide has a molecular weight of 629.94 g/mol, XLogP of 9.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide is sourced from PubChem (CID 178184266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).