2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide

C14H12FN3O2S — CID 114956176

IUPAC2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
SMILESCc1ccncc1CNS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C14H12FN3O2S/c1-10-5-6-17-8-11(10)9-18-21(19,20)14-4-2-3-13(15)12(14)7-16/h2-6,8,18H,9H2,1H3
InChIKeyUSUGEYUKKAJTLP-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.88
Rot. Bonds4

About 2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide

2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide (PubChem CID 114956176) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
PubChem CID114956176
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
SMILESCc1ccncc1CNS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C14H12FN3O2S/c1-10-5-6-17-8-11(10)9-18-21(19,20)14-4-2-3-13(15)12(14)7-16/h2-6,8,18H,9H2,1H3
InChIKeyUSUGEYUKKAJTLP-UHFFFAOYSA-N
XLogP1.88
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-3-fluoro-N-[(2-hydroxyphenyl)methyl]benzenesulfonamide
CID 115753840
3-amino-2-methyl-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114954460
2-(ethylamino)-N-[(4-methyl-3-pyridinyl)methyl]pyridine-3-sulfonamide
CID 114957448
4-(methylamino)-N-[(4-methyl-3-pyridinyl)methyl]pyridine-3-sulfonamide
CID 114957462
2-chloro-5-cyano-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114956174
4-(ethylamino)-N-[(4-methyl-3-pyridinyl)methyl]pyridine-3-sulfonamide
CID 114957452
6-cyano-N-[(4-methyl-3-pyridinyl)methyl]pyridine-3-sulfonamide
CID 114956180
N-but-2-ynyl-2-cyano-3-fluorobenzenesulfonamide
CID 107258270
2-cyano-3-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106399135
2-cyano-N-(2-ethylbutyl)-3-fluorobenzenesulfonamide
CID 115753532
N-(6-chloro-5-methyl-3-pyridinyl)-2-cyano-3-fluorobenzenesulfonamide
CID 103761376
2-bromo-6-[(4-methyl-3-pyridinyl)methylamino]benzonitrile
CID 114956144

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide?
The IUPAC name of 2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide (CID 114956176) is 2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide is Cc1ccncc1CNS(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of 2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide?
The InChIKey is USUGEYUKKAJTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c1-10-5-6-17-8-11(10)9-18-21(19,20)14-4-2-3-13(15)12(14)7-16/h2-6,8,18H,9H2,1H3.
What are the key properties of 2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide?
2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide has a molecular weight of 305.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide is sourced from PubChem (CID 114956176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).