N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide

C12H19BrN2O3S — CID 119972422

IUPACN-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCCC(C)N
InChIInChI=1S/C12H19BrN2O3S/c1-8-6-11(18-3)12(7-10(8)13)19(16,17)15-5-4-9(2)14/h6-7,9,15H,4-5,14H2,1-3H3
InChIKeyJKRUUZPWPOCTOI-UHFFFAOYSA-N
MW351.27 g/mol
LogP1.78
Rot. Bonds6

About N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide

N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide (PubChem CID 119972422) has the molecular formula C12H19BrN2O3S and a molecular weight of 351.27 g/mol. Its IUPAC name is N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
PubChem CID119972422
Molecular FormulaC12H19BrN2O3S
Molecular Weight351.27 g/mol
Exact Mass350.03
IUPAC NameN-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCCC(C)N
InChIInChI=1S/C12H19BrN2O3S/c1-8-6-11(18-3)12(7-10(8)13)19(16,17)15-5-4-9(2)14/h6-7,9,15H,4-5,14H2,1-3H3
InChIKeyJKRUUZPWPOCTOI-UHFFFAOYSA-N
XLogP1.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide
CID 119972818
N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride
CID 120708603
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356
5-bromo-N-ethyl-2-methoxy-4-methylbenzenesulfonamide
CID 9267366
N-(3-aminobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 55169894
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methoxy-4-methylbenzenesulfonamide
CID 27262155
N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide
CID 119972697
N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
CID 120708555
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 119988082
5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715849
N-(1-amino-4-methylpentan-2-yl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119983120
5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
CID 6978351

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide (CID 119972422) is N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide is COc1cc(C)c(Br)cc1S(=O)(=O)NCCC(C)N.
What is the InChIKey of N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide?
The InChIKey is JKRUUZPWPOCTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S/c1-8-6-11(18-3)12(7-10(8)13)19(16,17)15-5-4-9(2)14/h6-7,9,15H,4-5,14H2,1-3H3.
What are the key properties of N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide?
N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide has a molecular weight of 351.27 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide is sourced from PubChem (CID 119972422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).