2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride

C17H28ClN3O3S — CID 119971953

IUPAC2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride
SMILESCCCCN(C)C(=O)c1ccccc1S(=O)(=O)N1CCC(CN)C1.Cl
InChIInChI=1S/C17H27N3O3S.ClH/c1-3-4-10-19(2)17(21)15-7-5-6-8-16(15)24(22,23)20-11-9-14(12-18)13-20;/h5-8,14H,3-4,9-13,18H2,1-2H3;1H
InChIKeyRDZXPXKZFHVBAN-UHFFFAOYSA-N
MW389.95 g/mol
LogP1.95
Rot. Bonds7

About 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride

2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride (PubChem CID 119971953) has the molecular formula C17H28ClN3O3S and a molecular weight of 389.95 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride
PubChem CID119971953
Molecular FormulaC17H28ClN3O3S
Molecular Weight389.95 g/mol
Exact Mass389.15
IUPAC Name2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride
SMILESCCCCN(C)C(=O)c1ccccc1S(=O)(=O)N1CCC(CN)C1.Cl
InChIInChI=1S/C17H27N3O3S.ClH/c1-3-4-10-19(2)17(21)15-7-5-6-8-16(15)24(22,23)20-11-9-14(12-18)13-20;/h5-8,14H,3-4,9-13,18H2,1-2H3;1H
InChIKeyRDZXPXKZFHVBAN-UHFFFAOYSA-N
XLogP1.95
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-methyl-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 120715260
2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N-butyl-N-methylbenzamide;hydrochloride
CID 120665321
N-butyl-2-(2,3-dimethylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 120725952
N-butyl-N-methyl-2-[methyl(piperidin-4-yl)sulfamoyl]benzamide;hydrochloride
CID 119965750
[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972183
[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972182
(1-naphthalen-1-ylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119968918
N-butyl-N-methyl-2-[[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]sulfamoyl]benzamide
CID 100640927
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119969009
[1-(2-bromophenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119969035
[1-(2-bromo-3-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120708440

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride (CID 119971953) is 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride is CCCCN(C)C(=O)c1ccccc1S(=O)(=O)N1CCC(CN)C1.Cl.
What is the InChIKey of 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride?
The InChIKey is RDZXPXKZFHVBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S.ClH/c1-3-4-10-19(2)17(21)15-7-5-6-8-16(15)24(22,23)20-11-9-14(12-18)13-20;/h5-8,14H,3-4,9-13,18H2,1-2H3;1H.
What are the key properties of 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride?
2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride has a molecular weight of 389.95 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 119971953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).