3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide

C12H18N2O4S2 — CID 43235652

IUPAC3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
SMILESCC1CCCN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C12H18N2O4S2/c1-10-4-3-7-14(9-10)20(17,18)12-6-2-5-11(8-12)19(13,15)16/h2,5-6,8,10H,3-4,7,9H2,1H3,(H2,13,15,16)
InChIKeyGTLQETBVWGAGMY-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.75
Rot. Bonds3

About 3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide

3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide (PubChem CID 43235652) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
PubChem CID43235652
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
SMILESCC1CCCN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C12H18N2O4S2/c1-10-4-3-7-14(9-10)20(17,18)12-6-2-5-11(8-12)19(13,15)16/h2,5-6,8,10H,3-4,7,9H2,1H3,(H2,13,15,16)
InChIKeyGTLQETBVWGAGMY-UHFFFAOYSA-N
XLogP0.75
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 94340343
3-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzenesulfonamide
CID 104975055
2-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 43342652
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
2-chloro-5-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43095930
3-(4-aminopiperidin-1-yl)sulfonylbenzenesulfonamide
CID 43556327
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
N-methyl-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]propan-1-amine
CID 60873418
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
1-(3-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132771
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
N-cycloheptyl-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109065250

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide?
The IUPAC name of 3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide (CID 43235652) is 3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide.
What is the SMILES notation for 3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide?
The canonical SMILES for 3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide is CC1CCCN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1.
What is the InChIKey of 3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide?
The InChIKey is GTLQETBVWGAGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-10-4-3-7-14(9-10)20(17,18)12-6-2-5-11(8-12)19(13,15)16/h2,5-6,8,10H,3-4,7,9H2,1H3,(H2,13,15,16).
What are the key properties of 3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide?
3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide has a molecular weight of 318.42 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 43235652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).