N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride

C12H21ClN2O3S — CID 119972673

IUPACN-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride
SMILESCOCc1cccc(S(=O)(=O)NCCC(C)N)c1.Cl
InChIInChI=1S/C12H20N2O3S.ClH/c1-10(13)6-7-14-18(15,16)12-5-3-4-11(8-12)9-17-2;/h3-5,8,10,14H,6-7,9,13H2,1-2H3;1H
InChIKeyNLHOCTOHOKHYEP-UHFFFAOYSA-N
MW308.83 g/mol
LogP1.27
Rot. Bonds7

About N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride

N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride (PubChem CID 119972673) has the molecular formula C12H21ClN2O3S and a molecular weight of 308.83 g/mol. Its IUPAC name is N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride
PubChem CID119972673
Molecular FormulaC12H21ClN2O3S
Molecular Weight308.83 g/mol
Exact Mass308.10
IUPAC NameN-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride
SMILESCOCc1cccc(S(=O)(=O)NCCC(C)N)c1.Cl
InChIInChI=1S/C12H20N2O3S.ClH/c1-10(13)6-7-14-18(15,16)12-5-3-4-11(8-12)9-17-2;/h3-5,8,10,14H,6-7,9,13H2,1-2H3;1H
InChIKeyNLHOCTOHOKHYEP-UHFFFAOYSA-N
XLogP1.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methoxymethyl)-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119964995
N-[2-(2-methoxyethylamino)ethyl]-3-(methoxymethyl)benzenesulfonamide;hydrochloride
CID 120717658
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
N-(2-amino-2-methylpropyl)-3-(methoxymethyl)benzenesulfonamide
CID 99819230
N-(3-aminobutyl)-4-(2-methoxyethyl)benzenesulfonamide;hydrochloride
CID 119972659
N-(1-amino-4-methylpentan-2-yl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride
CID 119983345
3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082233
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
N-(3-aminobutyl)-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119972505
N-(4-aminopentyl)benzenesulfonamide
CID 106125730
3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylbutanamide;hydrochloride
CID 120500865
N-(3-amino-4-methoxybutyl)-3-fluorobenzenesulfonamide
CID 114163152

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride (CID 119972673) is N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride is COCc1cccc(S(=O)(=O)NCCC(C)N)c1.Cl.
What is the InChIKey of N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride?
The InChIKey is NLHOCTOHOKHYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S.ClH/c1-10(13)6-7-14-18(15,16)12-5-3-4-11(8-12)9-17-2;/h3-5,8,10,14H,6-7,9,13H2,1-2H3;1H.
What are the key properties of N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride?
N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride has a molecular weight of 308.83 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119972673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).