S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate

C22H20ClNO3S2 — CID 16731789

IUPACS-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)Sc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H20ClNO3S2/c1-16-7-13-20(14-8-16)29(26,27)24-21(17-5-3-2-4-6-17)15-22(25)28-19-11-9-18(23)10-12-19/h2-14,21,24H,15H2,1H3/t21-/m0/s1
InChIKeyMZRPVLIBIOZPDR-NRFANRHFSA-N
MW445.99 g/mol
LogP5.38
Rot. Bonds7

About S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate

S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate (PubChem CID 16731789) has the molecular formula C22H20ClNO3S2 and a molecular weight of 445.99 g/mol. Its IUPAC name is S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate
PubChem CID16731789
Molecular FormulaC22H20ClNO3S2
Molecular Weight445.99 g/mol
Exact Mass445.06
IUPAC NameS-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)Sc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H20ClNO3S2/c1-16-7-13-20(14-8-16)29(26,27)24-21(17-5-3-2-4-6-17)15-22(25)28-19-11-9-18(23)10-12-19/h2-14,21,24H,15H2,1H3/t21-/m0/s1
InChIKeyMZRPVLIBIOZPDR-NRFANRHFSA-N
XLogP5.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate with MolForge

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

Launch Full Analysis

Related Compounds

N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
CID 101494243
N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 134499747
N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 101424945
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
3-[(4-chlorophenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 50740235
N-[1-(4-chlorophenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102575603
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
(3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126010101
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
(3R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127559

Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate?
The IUPAC name of S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate (CID 16731789) is S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate.
What is the SMILES notation for S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate?
The canonical SMILES for S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Sc2ccc(Cl)cc2)c2ccccc2)cc1.
What is the InChIKey of S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate?
The InChIKey is MZRPVLIBIOZPDR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20ClNO3S2/c1-16-7-13-20(14-8-16)29(26,27)24-21(17-5-3-2-4-6-17)15-22(25)28-19-11-9-18(23)10-12-19/h2-14,21,24H,15H2,1H3/t21-/m0/s1.
What are the key properties of S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate?
S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate has a molecular weight of 445.99 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate is sourced from PubChem (CID 16731789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).