N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide

C13H18ClNO2S — CID 102873632

IUPACN-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(CCCl)C1CCC1
InChIInChI=1S/C13H18ClNO2S/c1-11-5-2-3-8-13(11)18(16,17)15(10-9-14)12-6-4-7-12/h2-3,5,8,12H,4,6-7,9-10H2,1H3
InChIKeyZPTUAAUGCBBTAA-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.78
Rot. Bonds5

About N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide

N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide (PubChem CID 102873632) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide
PubChem CID102873632
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC NameN-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(CCCl)C1CCC1
InChIInChI=1S/C13H18ClNO2S/c1-11-5-2-3-8-13(11)18(16,17)15(10-9-14)12-6-4-7-12/h2-3,5,8,12H,4,6-7,9-10H2,1H3
InChIKeyZPTUAAUGCBBTAA-UHFFFAOYSA-N
XLogP2.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-cyclobutylnaphthalene-1-sulfonamide
CID 102873634
N-[2-[cyclopentyl(methylsulfonyl)amino]ethyl]-2-methylbenzenesulfonamide
CID 113065789
2-chloro-N-cyclobutyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 102847463
2-bromo-N-cyclopentyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 61216934
4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide
CID 102873617
N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide
CID 102873544
N-(2-chloroethyl)-N-cyclohexylmethanesulfonamide
CID 63396860
N-(2-chloroethyl)-N-cyclobutylpyridine-3-sulfonamide
CID 102873627
N-(2-bromoethyl)-N-cyclobutylnaphthalene-1-sulfonamide
CID 102873538
N-cyclopropyl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61045049
2-chloro-N-cyclopropyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577489
2-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide
CID 102862565

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide (CID 102873632) is N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)N(CCCl)C1CCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide?
The InChIKey is ZPTUAAUGCBBTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-11-5-2-3-8-13(11)18(16,17)15(10-9-14)12-6-4-7-12/h2-3,5,8,12H,4,6-7,9-10H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide?
N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide has a molecular weight of 287.81 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 102873632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).