3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride

C15H26ClN3O4S2 — CID 119974672

IUPAC3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1.Cl
InChIInChI=1S/C15H25N3O4S2.ClH/c1-12(16)13-7-9-18(10-8-13)24(21,22)15-6-4-5-14(11-15)23(19,20)17(2)3;/h4-6,11-13H,7-10,16H2,1-3H3;1H
InChIKeyGAZWCLCNARAUDX-UHFFFAOYSA-N
MW411.98 g/mol
LogP1.11
Rot. Bonds5

About 3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride

3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 119974672) has the molecular formula C15H26ClN3O4S2 and a molecular weight of 411.98 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID119974672
Molecular FormulaC15H26ClN3O4S2
Molecular Weight411.98 g/mol
Exact Mass411.11
IUPAC Name3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1.Cl
InChIInChI=1S/C15H25N3O4S2.ClH/c1-12(16)13-7-9-18(10-8-13)24(21,22)15-6-4-5-14(11-15)23(19,20)17(2)3;/h4-6,11-13H,7-10,16H2,1-3H3;1H
InChIKeyGAZWCLCNARAUDX-UHFFFAOYSA-N
XLogP1.11
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.98
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-propan-2-ylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974927
1-[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976185
1-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975025
3-(4-aminopiperidin-1-yl)sulfonyl-N,N-diethylbenzenesulfonamide;hydrochloride
CID 120998716
N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide
CID 119961539
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]ethanamine
CID 119974869
1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974584
1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974631
1-[1-[3-(1-aminoethyl)phenyl]sulfonylpiperidin-4-yl]ethanol
CID 106836366
1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975104
1-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974952
3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide
CID 119963222

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 119974672) is 3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride is CC(N)C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1.Cl.
What is the InChIKey of 3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is GAZWCLCNARAUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S2.ClH/c1-12(16)13-7-9-18(10-8-13)24(21,22)15-6-4-5-14(11-15)23(19,20)17(2)3;/h4-6,11-13H,7-10,16H2,1-3H3;1H.
What are the key properties of 3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride?
3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 411.98 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119974672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).