3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide

C13H19BrN2O2S — CID 115328827

IUPAC3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CC1CC1)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H19BrN2O2S/c1-2-7-16(9-10-3-4-10)19(17,18)11-5-6-12(14)13(15)8-11/h5-6,8,10H,2-4,7,9,15H2,1H3
InChIKeyZSWPLGNATPXFIC-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.84
Rot. Bonds6

About 3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide

3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide (PubChem CID 115328827) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
PubChem CID115328827
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CC1CC1)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H19BrN2O2S/c1-2-7-16(9-10-3-4-10)19(17,18)11-5-6-12(14)13(15)8-11/h5-6,8,10H,2-4,7,9,15H2,1H3
InChIKeyZSWPLGNATPXFIC-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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

N-(cyclopropylmethyl)-4-methyl-N-propylbenzenesulfonamide
CID 23996210
N-(cyclopropylmethyl)-4-ethyl-N-propylbenzenesulfonamide
CID 3449691
3-amino-4-[cyclopropylmethyl(propyl)amino]benzenesulfonamide
CID 43588041
2,4-dibromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 60531054
N-(cyclopropylmethyl)-4-propan-2-yl-N-propylbenzenesulfonamide
CID 55353366
2-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 6734789
N-(cyclopropylmethyl)-4-pentan-3-yl-N-propylbenzenesulfonamide
CID 146213720
3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 115328826
2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63954323
4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 61440025
2-amino-4,6-dichloro-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 43587535
4-amino-3-[cyclopropylmethyl(propyl)amino]-N,N-dimethylbenzenesulfonamide
CID 82899998

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide (CID 115328827) is 3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide is CCCN(CC1CC1)S(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide?
The InChIKey is ZSWPLGNATPXFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-2-7-16(9-10-3-4-10)19(17,18)11-5-6-12(14)13(15)8-11/h5-6,8,10H,2-4,7,9,15H2,1H3.
What are the key properties of 3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide?
3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide has a molecular weight of 347.28 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide is sourced from PubChem (CID 115328827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).