N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride

C12H20Cl2N2O3S — CID 120708555

IUPACN-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)NCCC(C)N)cc1Cl.Cl
InChIInChI=1S/C12H19ClN2O3S.ClH/c1-8-6-11(18-3)10(13)7-12(8)19(16,17)15-5-4-9(2)14;/h6-7,9,15H,4-5,14H2,1-3H3;1H
InChIKeySMMMAJXLANGOCY-UHFFFAOYSA-N
MW343.28 g/mol
LogP2.09
Rot. Bonds6

About N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride

N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride (PubChem CID 120708555) has the molecular formula C12H20Cl2N2O3S and a molecular weight of 343.28 g/mol. Its IUPAC name is N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
PubChem CID120708555
Molecular FormulaC12H20Cl2N2O3S
Molecular Weight343.28 g/mol
Exact Mass342.06
IUPAC NameN-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)NCCC(C)N)cc1Cl.Cl
InChIInChI=1S/C12H19ClN2O3S.ClH/c1-8-6-11(18-3)10(13)7-12(8)19(16,17)15-5-4-9(2)14;/h6-7,9,15H,4-5,14H2,1-3H3;1H
InChIKeySMMMAJXLANGOCY-UHFFFAOYSA-N
XLogP2.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide
CID 119972697
N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119972422
1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine
CID 115199013
N-(3-aminobutyl)-4-chloro-2-methylbenzenesulfonamide
CID 63253857
5-chloro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide
CID 120717636
N-(3-aminobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 55169894
N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride
CID 120708603
N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide
CID 119972818
N-(2-aminoethyl)-4,5-dimethoxy-2-methylbenzenesulfonamide;hydrochloride
CID 119960117
N-(3-aminobutyl)-2-chloro-4-methylbenzenesulfonamide
CID 63253709
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
N-tert-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide
CID 110757953

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride (CID 120708555) is N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride is COc1cc(C)c(S(=O)(=O)NCCC(C)N)cc1Cl.Cl.
What is the InChIKey of N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride?
The InChIKey is SMMMAJXLANGOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S.ClH/c1-8-6-11(18-3)10(13)7-12(8)19(16,17)15-5-4-9(2)14;/h6-7,9,15H,4-5,14H2,1-3H3;1H.
What are the key properties of N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride?
N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride has a molecular weight of 343.28 g/mol, XLogP of 2.09, 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-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120708555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).