4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride

C12H21ClN4O3S — CID 120778149

IUPAC4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)N2CCC(C)(CN)C2)cc1C(N)=O
InChIInChI=1S/C12H20N4O3S.ClH/c1-12(7-13)3-4-16(8-12)20(18,19)9-5-10(11(14)17)15(2)6-9;/h5-6H,3-4,7-8,13H2,1-2H3,(H2,14,17);1H
InChIKeyDUZJDWCOZCRLBF-UHFFFAOYSA-N
MW336.85 g/mol
LogP-0.09
Rot. Bonds4

About 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride

4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 120778149) has the molecular formula C12H21ClN4O3S and a molecular weight of 336.85 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
PubChem CID120778149
Molecular FormulaC12H21ClN4O3S
Molecular Weight336.85 g/mol
Exact Mass336.10
IUPAC Name4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)N2CCC(C)(CN)C2)cc1C(N)=O
InChIInChI=1S/C12H20N4O3S.ClH/c1-12(7-13)3-4-16(8-12)20(18,19)9-5-10(11(14)17)15(2)6-9;/h5-6H,3-4,7-8,13H2,1-2H3,(H2,14,17);1H
InChIKeyDUZJDWCOZCRLBF-UHFFFAOYSA-N
XLogP-0.09
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 120777512
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxamide
CID 81103089
3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323895
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
CID 120777392
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120777678
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223
3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120777989
1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one
CID 120777902
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
CID 120777245
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 103871490

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride (CID 120778149) is 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride is Cl.Cn1cc(S(=O)(=O)N2CCC(C)(CN)C2)cc1C(N)=O.
What is the InChIKey of 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride?
The InChIKey is DUZJDWCOZCRLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S.ClH/c1-12(7-13)3-4-16(8-12)20(18,19)9-5-10(11(14)17)15(2)6-9;/h5-6H,3-4,7-8,13H2,1-2H3,(H2,14,17);1H.
What are the key properties of 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride?
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 336.85 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 120778149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).