4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide

C13H19BrN2O2S — CID 55139512

IUPAC4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide
SMILESCCCCN(C1CC1)S(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-2-3-8-16(11-5-6-11)19(17,18)13-7-4-10(15)9-12(13)14/h4,7,9,11H,2-3,5-6,8,15H2,1H3
InChIKeyVLNUSNHMSATMHE-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.98
Rot. Bonds6

About 4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide

4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide (PubChem CID 55139512) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide
PubChem CID55139512
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide
SMILESCCCCN(C1CC1)S(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-2-3-8-16(11-5-6-11)19(17,18)13-7-4-10(15)9-12(13)14/h4,7,9,11H,2-3,5-6,8,15H2,1H3
InChIKeyVLNUSNHMSATMHE-UHFFFAOYSA-N
XLogP2.98
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.98
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

2,4-dibromo-N-butyl-N-cyclopropylbenzenesulfonamide
CID 61059668
2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide
CID 60751139
3-amino-N-butyl-N-cyclopropyl-2,4-difluorobenzenesulfonamide
CID 107343278
4-amino-2-bromo-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111455
4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 61107982
4-amino-2-bromo-N-cyclohexyl-N-methylbenzenesulfonamide
CID 43255875
N-(4-aminocyclohexyl)-2-bromo-N-propylbenzenesulfonamide
CID 79117102
3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide
CID 61112985
N-butyl-N-cyclopropyl-2-fluoro-4-(hydroxymethyl)benzenesulfonamide
CID 79186883
2-amino-N-butyl-N-cyclopropyl-3,6-dimethylbenzenesulfonamide
CID 103171231
3-bromo-4-(2-butoxyethylsulfonyl)aniline
CID 82834213
4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43571742

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide (CID 55139512) is 4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide is CCCCN(C1CC1)S(=O)(=O)c1ccc(N)cc1Br.
What is the InChIKey of 4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide?
The InChIKey is VLNUSNHMSATMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-2-3-8-16(11-5-6-11)19(17,18)13-7-4-10(15)9-12(13)14/h4,7,9,11H,2-3,5-6,8,15H2,1H3.
What are the key properties of 4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide?
4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide has a molecular weight of 347.28 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 55139512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).