N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide

C12H19BrN2O4S — CID 119972818

IUPACN-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide
SMILESCOc1cc(OC)c(S(=O)(=O)NCCC(C)N)cc1Br
InChIInChI=1S/C12H19BrN2O4S/c1-8(14)4-5-15-20(16,17)12-6-9(13)10(18-2)7-11(12)19-3/h6-8,15H,4-5,14H2,1-3H3
InChIKeyYXUGMYWYDNLLKN-UHFFFAOYSA-N
MW367.27 g/mol
LogP1.48
Rot. Bonds7

About N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide

N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide (PubChem CID 119972818) has the molecular formula C12H19BrN2O4S and a molecular weight of 367.27 g/mol. Its IUPAC name is N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide
PubChem CID119972818
Molecular FormulaC12H19BrN2O4S
Molecular Weight367.27 g/mol
Exact Mass366.02
IUPAC NameN-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide
SMILESCOc1cc(OC)c(S(=O)(=O)NCCC(C)N)cc1Br
InChIInChI=1S/C12H19BrN2O4S/c1-8(14)4-5-15-20(16,17)12-6-9(13)10(18-2)7-11(12)19-3/h6-8,15H,4-5,14H2,1-3H3
InChIKeyYXUGMYWYDNLLKN-UHFFFAOYSA-N
XLogP1.48
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride
CID 120708603
N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119972422
N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide
CID 119972697
N-(3-aminobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 55169894
N-(2-amino-2-cyclopropylethyl)-5-bromo-2,4-dimethoxybenzenesulfonamide;hydrochloride
CID 120582550
N-(1-amino-4-methylpentan-2-yl)-5-bromo-2,4-dimethoxybenzenesulfonamide
CID 119983487
N-(3-aminobutyl)-2,5-dibromobenzenesulfonamide
CID 55169700
N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
CID 120708555
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707315
N-(3-aminobutyl)-2-bromo-4-fluorobenzenesulfonamide
CID 63254005
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide (CID 119972818) is N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide is COc1cc(OC)c(S(=O)(=O)NCCC(C)N)cc1Br.
What is the InChIKey of N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide?
The InChIKey is YXUGMYWYDNLLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O4S/c1-8(14)4-5-15-20(16,17)12-6-9(13)10(18-2)7-11(12)19-3/h6-8,15H,4-5,14H2,1-3H3.
What are the key properties of N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide?
N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide has a molecular weight of 367.27 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 119972818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).