N-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide

C13H20ClNO2S — CID 25268977

IUPACN-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide
SMILESCCC(C)C(CCl)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20ClNO2S/c1-4-11(3)13(9-14)15-18(16,17)12-7-5-10(2)6-8-12/h5-8,11,13,15H,4,9H2,1-3H3
InChIKeyAYCJZIWUUPHVMF-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.93
Rot. Bonds6

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

N-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 25268977) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide
PubChem CID25268977
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide
SMILESCCC(C)C(CCl)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20ClNO2S/c1-4-11(3)13(9-14)15-18(16,17)12-7-5-10(2)6-8-12/h5-8,11,13,15H,4,9H2,1-3H3
InChIKeyAYCJZIWUUPHVMF-UHFFFAOYSA-N
XLogP2.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide (CID 25268977) is N-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide is CCC(C)C(CCl)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is AYCJZIWUUPHVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-4-11(3)13(9-14)15-18(16,17)12-7-5-10(2)6-8-12/h5-8,11,13,15H,4,9H2,1-3H3.
What are the key properties of N-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide?
N-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 289.83 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 25268977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).