N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide

C17H18ClNO3S — CID 134499747

IUPACN-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)CCl)c2ccccc2)cc1
InChIInChI=1S/C17H18ClNO3S/c1-13-7-9-16(10-8-13)23(21,22)19-17(11-15(20)12-18)14-5-3-2-4-6-14/h2-10,17,19H,11-12H2,1H3/t17-/m0/s1
InChIKeyZFXNXUNKDWUDLP-KRWDZBQOSA-N
MW351.86 g/mol
LogP3.21
Rot. Bonds7

About N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide

N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide (PubChem CID 134499747) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
PubChem CID134499747
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC NameN-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)CCl)c2ccccc2)cc1
InChIInChI=1S/C17H18ClNO3S/c1-13-7-9-16(10-8-13)23(21,22)19-17(11-15(20)12-18)14-5-3-2-4-6-14/h2-10,17,19H,11-12H2,1H3/t17-/m0/s1
InChIKeyZFXNXUNKDWUDLP-KRWDZBQOSA-N
XLogP3.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 101424945
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate
CID 16731789
N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
CID 101494243
4-methyl-N-(3-oxo-1-phenylpropyl)benzenesulfonamide
CID 16743861
[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate
CID 122211844
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
(3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126010101
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide (CID 134499747) is N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)CCl)c2ccccc2)cc1.
What is the InChIKey of N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide?
The InChIKey is ZFXNXUNKDWUDLP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-13-7-9-16(10-8-13)23(21,22)19-17(11-15(20)12-18)14-5-3-2-4-6-14/h2-10,17,19H,11-12H2,1H3/t17-/m0/s1.
What are the key properties of N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide?
N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide has a molecular weight of 351.86 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134499747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).