N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride

C14H24BrClN2O4S — CID 119981156

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1cc(OC)c(OC)cc1Br.Cl
InChIInChI=1S/C14H23BrN2O4S.ClH/c1-5-14(6-2,9-16)17-22(18,19)13-8-12(21-4)11(20-3)7-10(13)15;/h7-8,17H,5-6,9,16H2,1-4H3;1H
InChIKeyWCWOSKJRQHIOEZ-UHFFFAOYSA-N
MW431.78 g/mol
LogP2.68
Rot. Bonds8

About N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride (PubChem CID 119981156) has the molecular formula C14H24BrClN2O4S and a molecular weight of 431.78 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride
PubChem CID119981156
Molecular FormulaC14H24BrClN2O4S
Molecular Weight431.78 g/mol
Exact Mass430.03
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1cc(OC)c(OC)cc1Br.Cl
InChIInChI=1S/C14H23BrN2O4S.ClH/c1-5-14(6-2,9-16)17-22(18,19)13-8-12(21-4)11(20-3)7-10(13)15;/h7-8,17H,5-6,9,16H2,1-4H3;1H
InChIKeyWCWOSKJRQHIOEZ-UHFFFAOYSA-N
XLogP2.68
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.78
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
CID 119981178
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119981154
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide
CID 63888396
N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 119981158
N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride
CID 120710294
N-[3-(aminomethyl)pentan-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 120710335
N-[3-(aminomethyl)pentan-3-yl]-5-bromo-2-methylthiophene-3-sulfonamide;hydrochloride
CID 119981138
4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide
CID 50876949
N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide
CID 63888398
methyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-4-methoxythiophene-2-carboxylate
CID 119981396
N-[(1R,2R)-2-(aminomethyl)cyclopentyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 124686386
N-(1-aminopropan-2-yl)-2-bromo-4,5-dimethoxy-N-methylbenzenesulfonamide
CID 119982428

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride (CID 119981156) is N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride is CCC(CC)(CN)NS(=O)(=O)c1cc(OC)c(OC)cc1Br.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride?
The InChIKey is WCWOSKJRQHIOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O4S.ClH/c1-5-14(6-2,9-16)17-22(18,19)13-8-12(21-4)11(20-3)7-10(13)15;/h7-8,17H,5-6,9,16H2,1-4H3;1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride has a molecular weight of 431.78 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119981156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).