3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide

C13H21N3O4S2 — CID 125118493

IUPAC3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESC[C@H](N)[C@@H]1CCCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C13H21N3O4S2/c1-10(14)13-7-2-3-8-16(13)22(19,20)12-6-4-5-11(9-12)21(15,17)18/h4-6,9-10,13H,2-3,7-8,14H2,1H3,(H2,15,17,18)/t10-,13-/m0/s1
InChIKeyLHTDUKVPGKPBQR-GWCFXTLKSA-N
MW347.46 g/mol
LogP0.22
Rot. Bonds4

About 3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide

3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 125118493) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID125118493
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC Name3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESC[C@H](N)[C@@H]1CCCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C13H21N3O4S2/c1-10(14)13-7-2-3-8-16(13)22(19,20)12-6-4-5-11(9-12)21(15,17)18/h4-6,9-10,13H,2-3,7-8,14H2,1H3,(H2,15,17,18)/t10-,13-/m0/s1
InChIKeyLHTDUKVPGKPBQR-GWCFXTLKSA-N
XLogP0.22
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965267
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965190
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63254819
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanamine
CID 63255080
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965451
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanamine;hydrochloride
CID 119965309
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-yl]ethanamine
CID 119965358
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline
CID 119965411
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline;hydrochloride
CID 119965410
(1S)-1-[(2S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124691045
1-[1-(3-fluoro-5-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965497
1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965556

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of 3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide (CID 125118493) is 3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for 3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide is C[C@H](N)[C@@H]1CCCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is LHTDUKVPGKPBQR-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c1-10(14)13-7-2-3-8-16(13)22(19,20)12-6-4-5-11(9-12)21(15,17)18/h4-6,9-10,13H,2-3,7-8,14H2,1H3,(H2,15,17,18)/t10-,13-/m0/s1.
What are the key properties of 3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 347.46 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 125118493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).