N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide

C13H17N3O2S — CID 22771414

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
SMILESCc1nn(C)cc1CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17N3O2S/c1-11-12(9-15(2)14-11)10-16(3)19(17,18)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3
InChIKeyTVSXAFVBILVXAV-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.55
Rot. Bonds4

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide (PubChem CID 22771414) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
PubChem CID22771414
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
SMILESCc1nn(C)cc1CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17N3O2S/c1-11-12(9-15(2)14-11)10-16(3)19(17,18)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3
InChIKeyTVSXAFVBILVXAV-UHFFFAOYSA-N
XLogP1.55
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide (CID 22771414) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide is Cc1nn(C)cc1CN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is TVSXAFVBILVXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-11-12(9-15(2)14-11)10-16(3)19(17,18)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 279.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 22771414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).