2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide

C15H17FN4O2S — CID 71997611

IUPAC2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide
SMILESCCCN(Cc1cnn(C)c1)S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C15H17FN4O2S/c1-3-7-20(11-12-9-18-19(2)10-12)23(21,22)15-6-4-5-14(16)13(15)8-17/h4-6,9-10H,3,7,11H2,1-2H3
InChIKeyMNCCUPLCJYLCFV-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.03
Rot. Bonds6

About 2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide

2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide (PubChem CID 71997611) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide
PubChem CID71997611
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Name2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide
SMILESCCCN(Cc1cnn(C)c1)S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C15H17FN4O2S/c1-3-7-20(11-12-9-18-19(2)10-12)23(21,22)15-6-4-5-14(16)13(15)8-17/h4-6,9-10H,3,7,11H2,1-2H3
InChIKeyMNCCUPLCJYLCFV-UHFFFAOYSA-N
XLogP2.03
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide?
The IUPAC name of 2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide (CID 71997611) is 2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide?
The canonical SMILES for 2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide is CCCN(Cc1cnn(C)c1)S(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of 2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide?
The InChIKey is MNCCUPLCJYLCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c1-3-7-20(11-12-9-18-19(2)10-12)23(21,22)15-6-4-5-14(16)13(15)8-17/h4-6,9-10H,3,7,11H2,1-2H3.
What are the key properties of 2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide?
2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide has a molecular weight of 336.39 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 71997611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).