3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride

C13H22ClN3O4S2 — CID 119984868

IUPAC3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
SMILESCC1CCCN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1CN.Cl
InChIInChI=1S/C13H21N3O4S2.ClH/c1-10-4-3-7-16(13(10)9-14)22(19,20)12-6-2-5-11(8-12)21(15,17)18;/h2,5-6,8,10,13H,3-4,7,9,14H2,1H3,(H2,15,17,18);1H
InChIKeyYTQUVFKAKOMLPV-UHFFFAOYSA-N
MW383.92 g/mol
LogP0.50
Rot. Bonds4

About 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride

3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride (PubChem CID 119984868) has the molecular formula C13H22ClN3O4S2 and a molecular weight of 383.92 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
PubChem CID119984868
Molecular FormulaC13H22ClN3O4S2
Molecular Weight383.92 g/mol
Exact Mass383.07
IUPAC Name3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
SMILESCC1CCCN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1CN.Cl
InChIInChI=1S/C13H21N3O4S2.ClH/c1-10-4-3-7-16(13(10)9-14)22(19,20)12-6-2-5-11(8-12)21(15,17)18;/h2,5-6,8,10,13H,3-4,7,9,14H2,1H3,(H2,15,17,18);1H
InChIKeyYTQUVFKAKOMLPV-UHFFFAOYSA-N
XLogP0.50
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanamine
CID 102783770
[(2R,3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 124688215
[3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119984944
[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119984901
[(2R,3S)-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 124677567
3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 120582098
[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984882
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119984843
(2R)-1-(3-sulfamoylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78920787
[1-(2,4-difluorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984795
2-[4-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203419
[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988815

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride (CID 119984868) is 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride is CC1CCCN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1CN.Cl.
What is the InChIKey of 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride?
The InChIKey is YTQUVFKAKOMLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2.ClH/c1-10-4-3-7-16(13(10)9-14)22(19,20)12-6-2-5-11(8-12)21(15,17)18;/h2,5-6,8,10,13H,3-4,7,9,14H2,1H3,(H2,15,17,18);1H.
What are the key properties of 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride?
3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride has a molecular weight of 383.92 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119984868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).