N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide

C13H20ClNO3S — CID 106245434

IUPACN-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide
SMILESCOCC(Cl)CCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H20ClNO3S/c1-10-4-5-11(2)13(8-10)19(16,17)15-7-6-12(14)9-18-3/h4-5,8,12,15H,6-7,9H2,1-3H3
InChIKeyQMDUVAAEZMROHQ-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.23
Rot. Bonds7

About N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide

N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide (PubChem CID 106245434) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide
PubChem CID106245434
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC NameN-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide
SMILESCOCC(Cl)CCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H20ClNO3S/c1-10-4-5-11(2)13(8-10)19(16,17)15-7-6-12(14)9-18-3/h4-5,8,12,15H,6-7,9H2,1-3H3
InChIKeyQMDUVAAEZMROHQ-UHFFFAOYSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(3-chloro-4-methoxybutyl)benzenesulfonamide
CID 114163434
2,5-dichloro-N-(3-chloro-4-methoxybutyl)thiophene-3-sulfonamide
CID 114163439
N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide
CID 106243978
N-(3-hydroxy-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide
CID 103875907
4-bromo-N-(3-chloro-4-methoxybutyl)-2-fluorobenzenesulfonamide
CID 106245450
N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide
CID 106245506
N-(4-hydroxypentyl)-2,5-dimethylbenzenesulfonamide
CID 107271098
N-butyl-2,5-dimethylbenzenesulfonamide
CID 2414109
N-(6-chlorohexyl)-2,5-dimethylbenzenesulfonamide
CID 114008809
2-methoxy-5-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 967907
2,5-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101162
N-(3-chloro-4-methoxybutyl)-1H-pyrazole-5-sulfonamide
CID 106245564

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide (CID 106245434) is N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide is COCC(Cl)CCNS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide?
The InChIKey is QMDUVAAEZMROHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-10-4-5-11(2)13(8-10)19(16,17)15-7-6-12(14)9-18-3/h4-5,8,12,15H,6-7,9H2,1-3H3.
What are the key properties of N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide?
N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide has a molecular weight of 305.83 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 106245434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).