4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide

C14H18FN3O2S — CID 757080

IUPAC4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nn(C)c(C)c1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FN3O2S/c1-10-14(11(2)18(4)16-10)9-17(3)21(19,20)13-7-5-12(15)6-8-13/h5-8H,9H2,1-4H3
InChIKeyMGCBXJBYTSHXQT-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.00
Rot. Bonds4

About 4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide

4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 757080) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID757080
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nn(C)c(C)c1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FN3O2S/c1-10-14(11(2)18(4)16-10)9-17(3)21(19,20)13-7-5-12(15)6-8-13/h5-8H,9H2,1-4H3
InChIKeyMGCBXJBYTSHXQT-UHFFFAOYSA-N
XLogP2.00
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide (CID 757080) is 4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide is Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is MGCBXJBYTSHXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-10-14(11(2)18(4)16-10)9-17(3)21(19,20)13-7-5-12(15)6-8-13/h5-8H,9H2,1-4H3.
What are the key properties of 4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide?
4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 311.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 757080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).