4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide

C13H20N2O4S2 — CID 94176618

IUPAC4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C13H20N2O4S2/c1-10-7-11(2)9-15(8-10)21(18,19)13-5-3-12(4-6-13)20(14,16)17/h3-6,10-11H,7-9H2,1-2H3,(H2,14,16,17)/t10-,11-/m0/s1
InChIKeyIWGMUCDPBTYHSB-QWRGUYRKSA-N
MW332.45 g/mol
LogP1.00
Rot. Bonds3

About 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide

4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 94176618) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID94176618
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C13H20N2O4S2/c1-10-7-11(2)9-15(8-10)21(18,19)13-5-3-12(4-6-13)20(14,16)17/h3-6,10-11H,7-9H2,1-2H3,(H2,14,16,17)/t10-,11-/m0/s1
InChIKeyIWGMUCDPBTYHSB-QWRGUYRKSA-N
XLogP1.00
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 50987777
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzenesulfonamide
CID 788068
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 841440
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
1-(4-azidophenyl)sulfonyl-3,5-dimethylpiperidine
CID 151718786
1-(4-bromophenyl)sulfonyl-5-methylpiperidin-3-amine
CID 79994044

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide (CID 94176618) is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1.
What is the InChIKey of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is IWGMUCDPBTYHSB-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-10-7-11(2)9-15(8-10)21(18,19)13-5-3-12(4-6-13)20(14,16)17/h3-6,10-11H,7-9H2,1-2H3,(H2,14,16,17)/t10-,11-/m0/s1.
What are the key properties of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide?
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 332.45 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 94176618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).