3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide

C14H21ClN2O2S — CID 61113158

IUPAC3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide
SMILESCCCCN(C1CC1)S(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C14H21ClN2O2S/c1-3-4-7-17(11-5-6-11)20(18,19)12-8-13(15)10(2)14(16)9-12/h8-9,11H,3-7,16H2,1-2H3
InChIKeyOOJDADBXYRJYHG-UHFFFAOYSA-N
MW316.85 g/mol
LogP3.18
Rot. Bonds6

About 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide

3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide (PubChem CID 61113158) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide
PubChem CID61113158
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide
SMILESCCCCN(C1CC1)S(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C14H21ClN2O2S/c1-3-4-7-17(11-5-6-11)20(18,19)12-8-13(15)10(2)14(16)9-12/h8-9,11H,3-7,16H2,1-2H3
InChIKeyOOJDADBXYRJYHG-UHFFFAOYSA-N
XLogP3.18
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-chloro-N-cyclopropyl-4-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61113120
3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide
CID 61112985
3-amino-N-butyl-N-cyclopropyl-5-fluoro-4-methoxybenzenesulfonamide
CID 114625279
3-amino-5-chloro-N-cyclopentyl-N,4-dimethylbenzenesulfonamide
CID 43266875
3-amino-N-cyclopropyl-N-(2-hydroxyethyl)-4,5-dimethylbenzenesulfonamide
CID 43577817
3-amino-N-cyclobutyl-N-(3-hydroxypropyl)-4,5-dimethylbenzenesulfonamide
CID 102859099
3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide
CID 54904750
3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide
CID 81427943
3-amino-5-chloro-N,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 43610678
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide
CID 61126052
6-amino-N-butyl-N-cyclopropylpyridine-3-sulfonamide
CID 62157833
3-amino-5-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 62977381

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide (CID 61113158) is 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide is CCCCN(C1CC1)S(=O)(=O)c1cc(N)c(C)c(Cl)c1.
What is the InChIKey of 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide?
The InChIKey is OOJDADBXYRJYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-3-4-7-17(11-5-6-11)20(18,19)12-8-13(15)10(2)14(16)9-12/h8-9,11H,3-7,16H2,1-2H3.
What are the key properties of 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide?
3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide has a molecular weight of 316.85 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 61113158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).