3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide

C14H17F2N3O2S — CID 47062356

IUPAC3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1cnn(C)c1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2N3O2S/c1-10(2)19(9-11-7-17-18(3)8-11)22(20,21)12-4-5-13(15)14(16)6-12/h4-8,10H,9H2,1-3H3
InChIKeyBLBGGHFWAHTNAJ-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.30
Rot. Bonds5

About 3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide

3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 47062356) has the molecular formula C14H17F2N3O2S and a molecular weight of 329.37 g/mol. Its IUPAC name is 3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID47062356
Molecular FormulaC14H17F2N3O2S
Molecular Weight329.37 g/mol
Exact Mass329.10
IUPAC Name3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1cnn(C)c1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2N3O2S/c1-10(2)19(9-11-7-17-18(3)8-11)22(20,21)12-4-5-13(15)14(16)6-12/h4-8,10H,9H2,1-3H3
InChIKeyBLBGGHFWAHTNAJ-UHFFFAOYSA-N
XLogP2.30
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide (CID 47062356) is 3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide is CC(C)N(Cc1cnn(C)c1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is BLBGGHFWAHTNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2S/c1-10(2)19(9-11-7-17-18(3)8-11)22(20,21)12-4-5-13(15)14(16)6-12/h4-8,10H,9H2,1-3H3.
What are the key properties of 3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide?
3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 329.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 47062356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).