3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C12H13ClFN3O2S — CID 39623409

IUPAC3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H13ClFN3O2S/c1-16-7-9(6-15-16)8-17(2)20(18,19)11-5-3-4-10(13)12(11)14/h3-7H,8H2,1-2H3
InChIKeyZMEXTCGNWAURHZ-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.03
Rot. Bonds4

About 3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 39623409) has the molecular formula C12H13ClFN3O2S and a molecular weight of 317.77 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID39623409
Molecular FormulaC12H13ClFN3O2S
Molecular Weight317.77 g/mol
Exact Mass317.04
IUPAC Name3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H13ClFN3O2S/c1-16-7-9(6-15-16)8-17(2)20(18,19)11-5-3-4-10(13)12(11)14/h3-7H,8H2,1-2H3
InChIKeyZMEXTCGNWAURHZ-UHFFFAOYSA-N
XLogP2.03
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 39623409) is 3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is CN(Cc1cnn(C)c1)S(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is ZMEXTCGNWAURHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S/c1-16-7-9(6-15-16)8-17(2)20(18,19)11-5-3-4-10(13)12(11)14/h3-7H,8H2,1-2H3.
What are the key properties of 3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 317.77 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 39623409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).