N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide

C25H29ClNO4PS — CID 90122610

IUPACN-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)c2cc(Cl)ccc2O[P@](=O)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C25H29ClNO4PS/c1-18-11-14-22(15-12-18)33(29,30)27-19(2)23-17-20(26)13-16-24(23)31-32(28,25(3,4)5)21-9-7-6-8-10-21/h6-17,19,27H,1-5H3/t19-,32+/m0/s1
InChIKeyBKFGGPHXRZUOPQ-PSTIOWGYSA-N
MW506.00 g/mol
LogP6.47
Rot. Bonds7

About N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide

N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 90122610) has the molecular formula C25H29ClNO4PS and a molecular weight of 506.00 g/mol. Its IUPAC name is N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide
PubChem CID90122610
Molecular FormulaC25H29ClNO4PS
Molecular Weight506.00 g/mol
Exact Mass505.12
IUPAC NameN-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)c2cc(Cl)ccc2O[P@](=O)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C25H29ClNO4PS/c1-18-11-14-22(15-12-18)33(29,30)27-19(2)23-17-20(26)13-16-24(23)31-32(28,25(3,4)5)21-9-7-6-8-10-21/h6-17,19,27H,1-5H3/t19-,32+/m0/s1
InChIKeyBKFGGPHXRZUOPQ-PSTIOWGYSA-N
XLogP6.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide (CID 90122610) is N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)c2cc(Cl)ccc2O[P@](=O)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is BKFGGPHXRZUOPQ-PSTIOWGYSA-N. The full InChI is InChI=1S/C25H29ClNO4PS/c1-18-11-14-22(15-12-18)33(29,30)27-19(2)23-17-20(26)13-16-24(23)31-32(28,25(3,4)5)21-9-7-6-8-10-21/h6-17,19,27H,1-5H3/t19-,32+/m0/s1.
What are the key properties of N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide?
N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 506.00 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 90122610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).