N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide

C17H18ClNO3S — CID 9824

IUPACN-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)CCl)cc1
InChIInChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3
InChIKeyMQUQNUAYKLCRME-UHFFFAOYSA-N
MW351.86 g/mol
LogP2.69
Rot. Bonds7

About N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide

N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 9824) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
PubChem CID9824
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC NameN-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)CCl)cc1
InChIInChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3
InChIKeyMQUQNUAYKLCRME-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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

Nalpha-Tosyl-L-phenylalanine chloromethyl ketone
CID 439647
N-((1S)-5-amino-1-(chloroacetyl)pentyl)-4-methylbenzenesulfonamide
CID 73094
p-N-(7-Amino-1-chloro-2-oxohept-3-yl)toluenesulphonamide
CID 73093
p-Toluenesulfonamide, N-(3-chloro-1-isopropylacetonyl)-
CID 4384
Tosyllysine Chloromethyl Ketone
CID 4427
Tosyl-L-phenylalanyl Chloride
CID 7019169
Nalpha-(p-Toluenesulfonyl)-DL-lysine chloromethyl ketone hydrochloride
CID 23335676
4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide
CID 10757857
N-(4-Chloro-3-oxobutyl)-4-methylbenzene-1-sulfonamide
CID 208315
Benzenesulfonamide, N-(7-chloro-6-oxoheptyl)-4-methyl-
CID 3055648
Benzenesulfonamide, N-(3-chloro-1-methyl-2-oxopropyl)-4-methyl-, (+-)-
CID 3055678
N-(6,6-dimethyl-5-oxo-1-phenylheptan-3-yl)-4-methylbenzenesulfonamide
CID 6636276

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide (CID 9824) is N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)CCl)cc1.
What is the InChIKey of N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is MQUQNUAYKLCRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3.
What are the key properties of N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide?
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 351.86 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 9824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).