N-butyl-3-(2-methylpropanoyl)benzenesulfonamide

C14H21NO3S — CID 39383401

IUPACN-butyl-3-(2-methylpropanoyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(C(=O)C(C)C)c1
InChIInChI=1S/C14H21NO3S/c1-4-5-9-15-19(17,18)13-8-6-7-12(10-13)14(16)11(2)3/h6-8,10-11,15H,4-5,9H2,1-3H3
InChIKeyCQXSPIPNBYGBMF-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.60
Rot. Bonds7

About N-butyl-3-(2-methylpropanoyl)benzenesulfonamide

N-butyl-3-(2-methylpropanoyl)benzenesulfonamide (PubChem CID 39383401) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-butyl-3-(2-methylpropanoyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-3-(2-methylpropanoyl)benzenesulfonamide
PubChem CID39383401
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-butyl-3-(2-methylpropanoyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(C(=O)C(C)C)c1
InChIInChI=1S/C14H21NO3S/c1-4-5-9-15-19(17,18)13-8-6-7-12(10-13)14(16)11(2)3/h6-8,10-11,15H,4-5,9H2,1-3H3
InChIKeyCQXSPIPNBYGBMF-UHFFFAOYSA-N
XLogP2.60
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-3-(pentylsulfamoyl)benzamide
CID 109065314
N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17226649
N,N-diethyl-3-(pentylsulfamoyl)benzamide
CID 109065070
3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide
CID 17226694
3-(butylsulfamoyl)-N-(2-ethylhexyl)benzamide
CID 17226785
3-(propylsulfamoyl)benzoic acid
CID 2442822
N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17226728
N-cyclopropyl-3-(pentylsulfamoyl)benzamide
CID 109062314
N-(2-bromophenyl)-3-(butylsulfamoyl)benzamide
CID 17226776
3-(butylsulfamoyl)-N-(2,5-dimethylphenyl)benzamide
CID 17226677
3-(1-hydroxyethyl)-N-pentylbenzenesulfonamide
CID 43507340
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(2-methylpropanoyl)benzenesulfonamide?
The IUPAC name of N-butyl-3-(2-methylpropanoyl)benzenesulfonamide (CID 39383401) is N-butyl-3-(2-methylpropanoyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-3-(2-methylpropanoyl)benzenesulfonamide?
The canonical SMILES for N-butyl-3-(2-methylpropanoyl)benzenesulfonamide is CCCCNS(=O)(=O)c1cccc(C(=O)C(C)C)c1.
What is the InChIKey of N-butyl-3-(2-methylpropanoyl)benzenesulfonamide?
The InChIKey is CQXSPIPNBYGBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-4-5-9-15-19(17,18)13-8-6-7-12(10-13)14(16)11(2)3/h6-8,10-11,15H,4-5,9H2,1-3H3.
What are the key properties of N-butyl-3-(2-methylpropanoyl)benzenesulfonamide?
N-butyl-3-(2-methylpropanoyl)benzenesulfonamide has a molecular weight of 283.39 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(2-methylpropanoyl)benzenesulfonamide is sourced from PubChem (CID 39383401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).