N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride

C12H19ClN2O3S — CID 119499324

IUPACN-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride
SMILESCC(N)CCNC(=O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C12H18N2O3S.ClH/c1-9(13)7-8-14-12(15)10-3-5-11(6-4-10)18(2,16)17;/h3-6,9H,7-8,13H2,1-2H3,(H,14,15);1H
InChIKeyQLRUGPUIWCDHFL-UHFFFAOYSA-N
MW306.81 g/mol
LogP0.98
Rot. Bonds5

About N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride

N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride (PubChem CID 119499324) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.81 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride
PubChem CID119499324
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.81 g/mol
Exact Mass306.08
IUPAC NameN-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride
SMILESCC(N)CCNC(=O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C12H18N2O3S.ClH/c1-9(13)7-8-14-12(15)10-3-5-11(6-4-10)18(2,16)17;/h3-6,9H,7-8,13H2,1-2H3,(H,14,15);1H
InChIKeyQLRUGPUIWCDHFL-UHFFFAOYSA-N
XLogP0.98
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminobutyl)-4-(butan-2-ylsulfamoyl)benzamide;hydrochloride
CID 119498659
N-(3-aminobutyl)-4-methylbenzamide;hydrochloride
CID 119497304
N-(3-aminobutyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 119498678
N-(3-aminobutyl)-4-methylsulfanylbenzamide
CID 54425720
1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide
CID 119498465
N-(3-aminobutyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 119499240
4-methylsulfonylbenzohydrazide
CID 11042107
N-(5-bromopentyl)-4-methylsulfonylbenzamide
CID 107321863
N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide
CID 63753546
N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide
CID 113276150
N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfonylbenzamide
CID 9480838
3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride
CID 119498174

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride (CID 119499324) is N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride is CC(N)CCNC(=O)c1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride?
The InChIKey is QLRUGPUIWCDHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S.ClH/c1-9(13)7-8-14-12(15)10-3-5-11(6-4-10)18(2,16)17;/h3-6,9H,7-8,13H2,1-2H3,(H,14,15);1H.
What are the key properties of N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride?
N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride has a molecular weight of 306.81 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 119499324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).