2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide

C13H14ClN3O2S — CID 114694139

IUPAC2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)NCC2=CCNCC2)c1
InChIInChI=1S/C13H14ClN3O2S/c14-12-2-1-11(8-15)7-13(12)20(18,19)17-9-10-3-5-16-6-4-10/h1-3,7,16-17H,4-6,9H2
InChIKeyKJBSIJVWWKRMCB-UHFFFAOYSA-N
MW311.79 g/mol
LogP1.41
Rot. Bonds4

About 2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide

2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 114694139) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
PubChem CID114694139
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)NCC2=CCNCC2)c1
InChIInChI=1S/C13H14ClN3O2S/c14-12-2-1-11(8-15)7-13(12)20(18,19)17-9-10-3-5-16-6-4-10/h1-3,7,16-17H,4-6,9H2
InChIKeyKJBSIJVWWKRMCB-UHFFFAOYSA-N
XLogP1.41
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-5-cyanobenzenesulfonamide
CID 22641271
1-[2-Chloro-5-(trifluoromethyl)benzenesulfonyl]piperazine
CID 2443157
2-chloro-N-piperidin-4-yl-5-(trifluoromethyl)benzenesulfonamide
CID 43603238
1-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium
CID 2443156
4-[4-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile
CID 8690991
4-[4-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile
CID 8690992
(2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8691005
(2R)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8691009
3-[4-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8758009
1-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 43556339
2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide
CID 43605878
2-chloro-N-[3-(ethylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide
CID 43606546

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (CID 114694139) is 2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is N#Cc1ccc(Cl)c(S(=O)(=O)NCC2=CCNCC2)c1.
What is the InChIKey of 2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is KJBSIJVWWKRMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-12-2-1-11(8-15)7-13(12)20(18,19)17-9-10-3-5-16-6-4-10/h1-3,7,16-17H,4-6,9H2.
What are the key properties of 2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 311.79 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 114694139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).