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

C12H20BrClN2O4S — CID 120708603

IUPACN-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)NCCC(C)N)c(OC)cc1Br.Cl
InChIInChI=1S/C12H19BrN2O4S.ClH/c1-8(14)4-5-15-20(16,17)12-7-10(18-2)9(13)6-11(12)19-3;/h6-8,15H,4-5,14H2,1-3H3;1H
InChIKeyLRXJHPAGPRNUPN-UHFFFAOYSA-N
MW403.73 g/mol
LogP1.90
Rot. Bonds7

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

N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride (PubChem CID 120708603) has the molecular formula C12H20BrClN2O4S and a molecular weight of 403.73 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride
PubChem CID120708603
Molecular FormulaC12H20BrClN2O4S
Molecular Weight403.73 g/mol
Exact Mass402.00
IUPAC NameN-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)NCCC(C)N)c(OC)cc1Br.Cl
InChIInChI=1S/C12H19BrN2O4S.ClH/c1-8(14)4-5-15-20(16,17)12-7-10(18-2)9(13)6-11(12)19-3;/h6-8,15H,4-5,14H2,1-3H3;1H
InChIKeyLRXJHPAGPRNUPN-UHFFFAOYSA-N
XLogP1.90
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.73
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide
CID 119972818
N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119972422
N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide
CID 119972697
4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707315
N-(3-aminobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 55169894
N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
CID 120708555
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
N-(3-aminobutyl)-2,5-dibromobenzenesulfonamide
CID 55169700
2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide
CID 60599468
N-(2-amino-2-cyclopropylethyl)-5-bromo-2,4-dimethoxybenzenesulfonamide;hydrochloride
CID 120582550
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
N-(3-aminobutyl)-2-bromo-4-fluorobenzenesulfonamide
CID 63254005

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride (CID 120708603) is N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride is COc1cc(S(=O)(=O)NCCC(C)N)c(OC)cc1Br.Cl.
What is the InChIKey of N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride?
The InChIKey is LRXJHPAGPRNUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O4S.ClH/c1-8(14)4-5-15-20(16,17)12-7-10(18-2)9(13)6-11(12)19-3;/h6-8,15H,4-5,14H2,1-3H3;1H.
What are the key properties of N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride?
N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride has a molecular weight of 403.73 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120708603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).