2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide

C13H17N3O2S — CID 86784568

IUPAC2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2CCCNC2)c1C#N
InChIInChI=1S/C13H17N3O2S/c1-10-4-2-6-13(12(10)8-14)19(17,18)16-11-5-3-7-15-9-11/h2,4,6,11,15-16H,3,5,7,9H2,1H3
InChIKeyFRVJREYUKOVUTK-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.90
Rot. Bonds3

About 2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide

2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide (PubChem CID 86784568) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide
PubChem CID86784568
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2CCCNC2)c1C#N
InChIInChI=1S/C13H17N3O2S/c1-10-4-2-6-13(12(10)8-14)19(17,18)16-11-5-3-7-15-9-11/h2,4,6,11,15-16H,3,5,7,9H2,1H3
InChIKeyFRVJREYUKOVUTK-UHFFFAOYSA-N
XLogP0.90
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Piperazine, 1-((2,5-dimethylphenyl)sulfonyl)-
CID 2384617
3,4-Dimethyl-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-benzenesulfonamide
CID 1085517
2,3,4-Trimethyl-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-benzenesulfonamide
CID 1085513
3-cyano-N-[[(2S)-pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 59763367
2-(Piperazin-1-ylsulfonyl)benzonitrile
CID 2106582
1-(3,4-Dimethylbenzenesulfonyl)piperazine hydrochloride
CID 91654608
3-cyano-N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 11943073
3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 11943300
N-((1-isopropylpiperidin-4-yl)methyl)-3,4-dimethylbenzenesulfonamide
CID 16887537
N-{(3S*,4R*)-1-[(3-cyanophenyl)sulfonyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide
CID 70742315
N,N-dimethyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide
CID 43589191
3,4-dimethyl-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 63329350

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide?
The IUPAC name of 2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide (CID 86784568) is 2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide?
The canonical SMILES for 2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NC2CCCNC2)c1C#N.
What is the InChIKey of 2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide?
The InChIKey is FRVJREYUKOVUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-4-2-6-13(12(10)8-14)19(17,18)16-11-5-3-7-15-9-11/h2,4,6,11,15-16H,3,5,7,9H2,1H3.
What are the key properties of 2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide?
2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide has a molecular weight of 279.37 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-methyl-N-piperidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 86784568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).