N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide

C38H52NOPS — CID 156599796

IUPACN-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCN([C@@H](c1ccccc1)c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)S(=O)C(C)(C)C
InChIInChI=1S/C38H52NOPS/c1-36(2,3)42(40)39(4)35(32-10-6-5-7-11-32)33-12-8-9-13-34(33)41(37-20-26-14-27(21-37)16-28(15-26)22-37)38-23-29-17-30(24-38)19-31(18-29)25-38/h5-13,26-31,35H,14-25H2,1-4H3/t26?,27?,28?,29?,30?,31?,35-,37?,38?,41?,42?/m0/s1
InChIKeyMWJGYFSGTDMIEO-ZPABIEPUSA-N
MW601.88 g/mol
LogP9.21
Rot. Bonds7

About N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide

N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide (PubChem CID 156599796) has the molecular formula C38H52NOPS and a molecular weight of 601.88 g/mol. Its IUPAC name is N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide
PubChem CID156599796
Molecular FormulaC38H52NOPS
Molecular Weight601.88 g/mol
Exact Mass601.35
IUPAC NameN-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCN([C@@H](c1ccccc1)c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)S(=O)C(C)(C)C
InChIInChI=1S/C38H52NOPS/c1-36(2,3)42(40)39(4)35(32-10-6-5-7-11-32)33-12-8-9-13-34(33)41(37-20-26-14-27(21-37)16-28(15-26)22-37)38-23-29-17-30(24-38)19-31(18-29)25-38/h5-13,26-31,35H,14-25H2,1-4H3/t26?,27?,28?,29?,30?,31?,35-,37?,38?,41?,42?/m0/s1
InChIKeyMWJGYFSGTDMIEO-ZPABIEPUSA-N
XLogP9.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.88
LogP ≤ 59.21
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 N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide?
The IUPAC name of N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide (CID 156599796) is N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide.
What is the SMILES notation for N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide?
The canonical SMILES for N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide is CN([C@@H](c1ccccc1)c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)S(=O)C(C)(C)C.
What is the InChIKey of N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide?
The InChIKey is MWJGYFSGTDMIEO-ZPABIEPUSA-N. The full InChI is InChI=1S/C38H52NOPS/c1-36(2,3)42(40)39(4)35(32-10-6-5-7-11-32)33-12-8-9-13-34(33)41(37-20-26-14-27(21-37)16-28(15-26)22-37)38-23-29-17-30(24-38)19-31(18-29)25-38/h5-13,26-31,35H,14-25H2,1-4H3/t26?,27?,28?,29?,30?,31?,35-,37?,38?,41?,42?/m0/s1.
What are the key properties of N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide?
N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide has a molecular weight of 601.88 g/mol, XLogP of 9.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide is sourced from PubChem (CID 156599796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).