N-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide

C11H14ClNO3S — CID 3055678

IUPACN-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)CCl)cc1
InChIInChI=1S/C11H14ClNO3S/c1-8-3-5-10(6-4-8)17(15,16)13-9(2)11(14)7-12/h3-6,9,13H,7H2,1-2H3
InChIKeyIPACIBZWFYEXRK-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.47
Rot. Bonds5

About N-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide

N-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 3055678) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is N-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide
PubChem CID3055678
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC NameN-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)CCl)cc1
InChIInChI=1S/C11H14ClNO3S/c1-8-3-5-10(6-4-8)17(15,16)13-9(2)11(14)7-12/h3-6,9,13H,7H2,1-2H3
InChIKeyIPACIBZWFYEXRK-UHFFFAOYSA-N
XLogP1.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-chloro-3-oxobutan-2-yl)-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

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
N-(3-Chloro-2-oxo-1-(phenylmethyl)propyl)-4-methylbenzenesulfonamide
CID 9824
N-(3-chloro-2-oxopropyl)-4-methylbenzenesulfonamide
CID 197806
Nalpha-(p-Toluenesulfonyl)-DL-lysine chloromethyl ketone hydrochloride
CID 23335676
N-(4-Chloro-3-oxobutyl)-4-methylbenzene-1-sulfonamide
CID 208315
Benzenesulfonamide, N-(7-chloro-6-oxoheptyl)-4-methyl-
CID 3055648
2-chloro-N-(4-methylbenzenesulfonyl)acetamide
CID 676598
Tosyl phenylalanyl chloromethyl ketone
CID 18609500

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide (CID 3055678) is N-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)C(=O)CCl)cc1.
What is the InChIKey of N-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is IPACIBZWFYEXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c1-8-3-5-10(6-4-8)17(15,16)13-9(2)11(14)7-12/h3-6,9,13H,7H2,1-2H3.
What are the key properties of N-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide?
N-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 275.76 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-oxobutan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 3055678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).