N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide

C11H16BrClN2O3S — CID 119972697

IUPACN-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NCCC(C)N)cc1Cl
InChIInChI=1S/C11H16BrClN2O3S/c1-7(14)3-4-15-19(16,17)11-6-9(13)10(18-2)5-8(11)12/h5-7,15H,3-4,14H2,1-2H3
InChIKeyCGLXKRYCDGZGAS-UHFFFAOYSA-N
MW371.68 g/mol
LogP2.13
Rot. Bonds6

About N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide

N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide (PubChem CID 119972697) has the molecular formula C11H16BrClN2O3S and a molecular weight of 371.68 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide
PubChem CID119972697
Molecular FormulaC11H16BrClN2O3S
Molecular Weight371.68 g/mol
Exact Mass369.98
IUPAC NameN-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NCCC(C)N)cc1Cl
InChIInChI=1S/C11H16BrClN2O3S/c1-7(14)3-4-15-19(16,17)11-6-9(13)10(18-2)5-8(11)12/h5-7,15H,3-4,14H2,1-2H3
InChIKeyCGLXKRYCDGZGAS-UHFFFAOYSA-N
XLogP2.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.68
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
CID 120708555
N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride
CID 120708603
N-(3-aminopropyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide;hydrochloride
CID 119962253
N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide
CID 119972818
N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119972422
N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 120708578
N-(3-aminobutyl)-2,5-dibromobenzenesulfonamide
CID 55169700
N-(3-aminobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 55169894
2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide
CID 60599468
N-(3-aminobutyl)-2-bromo-4-fluorobenzenesulfonamide
CID 63254005
N-(3-aminobutyl)-2-chloro-4-methylbenzenesulfonamide
CID 63253709
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide?
The IUPAC name of N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide (CID 119972697) is N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)NCCC(C)N)cc1Cl.
What is the InChIKey of N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide?
The InChIKey is CGLXKRYCDGZGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2O3S/c1-7(14)3-4-15-19(16,17)11-6-9(13)10(18-2)5-8(11)12/h5-7,15H,3-4,14H2,1-2H3.
What are the key properties of N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide?
N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide has a molecular weight of 371.68 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 119972697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).