N-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide

C13H18ClNO3S — CID 4384

IUPACN-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(=O)CCl)C(C)C)cc1
InChIInChI=1S/C13H18ClNO3S/c1-9(2)13(12(16)8-14)15-19(17,18)11-6-4-10(3)5-7-11/h4-7,9,13,15H,8H2,1-3H3
InChIKeyNCKHHRVMFVHPET-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.11
Rot. Bonds6

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

N-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide (PubChem CID 4384) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is N-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide
PubChem CID4384
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC NameN-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(=O)CCl)C(C)C)cc1
InChIInChI=1S/C13H18ClNO3S/c1-9(2)13(12(16)8-14)15-19(17,18)11-6-4-10(3)5-7-11/h4-7,9,13,15H,8H2,1-3H3
InChIKeyNCKHHRVMFVHPET-UHFFFAOYSA-N
XLogP2.11
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide (CID 4384) is N-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C(=O)CCl)C(C)C)cc1.
What is the InChIKey of N-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide?
The InChIKey is NCKHHRVMFVHPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-9(2)13(12(16)8-14)15-19(17,18)11-6-4-10(3)5-7-11/h4-7,9,13,15H,8H2,1-3H3.
What are the key properties of N-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide?
N-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide has a molecular weight of 303.81 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 4384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).