N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide

C13H20ClNO2S — CID 63396720

IUPACN-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20ClNO2S/c1-3-4-10-15(11-9-14)18(16,17)13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3
InChIKeyPLQKYZPGUCPRKO-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.02
Rot. Bonds7

About N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide

N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide (PubChem CID 63396720) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
PubChem CID63396720
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20ClNO2S/c1-3-4-10-15(11-9-14)18(16,17)13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3
InChIKeyPLQKYZPGUCPRKO-UHFFFAOYSA-N
XLogP3.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.02
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,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 60958697
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide
CID 63396722
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
3-chloro-N-[4-(dibutylsulfamoyl)phenyl]propanamide
CID 94830973
N-(2-aminoethyl)-4-methyl-N-propylbenzenesulfonamide
CID 61348592
4-chloro-N,N-dihexylbenzenesulfonamide
CID 3310777

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide (CID 63396720) is N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide is CCCCN(CCCl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide?
The InChIKey is PLQKYZPGUCPRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-3-4-10-15(11-9-14)18(16,17)13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide?
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide has a molecular weight of 289.83 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 63396720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).