(2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide

C35H42N2O2P2S — CID 57032152

IUPAC(2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide
SMILESCc1cccc(P(C[C@@H]2C[C@H](P(c3cccc(C)c3)c3cccc(C)c3)CN2S(=O)(=O)N(C)C)c2cccc(C)c2)c1
InChIInChI=1S/C35H42N2O2P2S/c1-26-11-7-15-31(19-26)40(32-16-8-12-27(2)20-32)25-30-23-35(24-37(30)42(38,39)36(5)6)41(33-17-9-13-28(3)21-33)34-18-10-14-29(4)22-34/h7-22,30,35H,23-25H2,1-6H3/t30-,35-/m0/s1
InChIKeyHRTDZFXQFZBNKP-QGRQJHSQSA-N
MW616.75 g/mol
LogP5.74
Rot. Bonds9

About (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide

(2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide (PubChem CID 57032152) has the molecular formula C35H42N2O2P2S and a molecular weight of 616.75 g/mol. Its IUPAC name is (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide
PubChem CID57032152
Molecular FormulaC35H42N2O2P2S
Molecular Weight616.75 g/mol
Exact Mass616.24
IUPAC Name(2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide
SMILESCc1cccc(P(C[C@@H]2C[C@H](P(c3cccc(C)c3)c3cccc(C)c3)CN2S(=O)(=O)N(C)C)c2cccc(C)c2)c1
InChIInChI=1S/C35H42N2O2P2S/c1-26-11-7-15-31(19-26)40(32-16-8-12-27(2)20-32)25-30-23-35(24-37(30)42(38,39)36(5)6)41(33-17-9-13-28(3)21-33)34-18-10-14-29(4)22-34/h7-22,30,35H,23-25H2,1-6H3/t30-,35-/m0/s1
InChIKeyHRTDZFXQFZBNKP-QGRQJHSQSA-N
XLogP5.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide?
The IUPAC name of (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide (CID 57032152) is (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide.
What is the SMILES notation for (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide?
The canonical SMILES for (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide is Cc1cccc(P(C[C@@H]2C[C@H](P(c3cccc(C)c3)c3cccc(C)c3)CN2S(=O)(=O)N(C)C)c2cccc(C)c2)c1.
What is the InChIKey of (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide?
The InChIKey is HRTDZFXQFZBNKP-QGRQJHSQSA-N. The full InChI is InChI=1S/C35H42N2O2P2S/c1-26-11-7-15-31(19-26)40(32-16-8-12-27(2)20-32)25-30-23-35(24-37(30)42(38,39)36(5)6)41(33-17-9-13-28(3)21-33)34-18-10-14-29(4)22-34/h7-22,30,35H,23-25H2,1-6H3/t30-,35-/m0/s1.
What are the key properties of (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide?
(2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide has a molecular weight of 616.75 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]-N,N-dimethylpyrrolidine-1-sulfonamide is sourced from PubChem (CID 57032152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).