N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide

C13H16FN3O2S — CID 22204124

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCn1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C13H16FN3O2S/c1-3-17-10-11(8-15-17)9-16(2)20(18,19)13-6-4-12(14)5-7-13/h4-8,10H,3,9H2,1-2H3
InChIKeyLBQVEGKGGQMJKS-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.86
Rot. Bonds5

About N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide

N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 22204124) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID22204124
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCn1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C13H16FN3O2S/c1-3-17-10-11(8-15-17)9-16(2)20(18,19)13-6-4-12(14)5-7-13/h4-8,10H,3,9H2,1-2H3
InChIKeyLBQVEGKGGQMJKS-UHFFFAOYSA-N
XLogP1.86
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,2,4,6-tetramethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 896677
4-fluoro-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 757080
3-(1-ethyl-1H-pyrazol-4-yl)-2-(phenylsulfonyl)acrylonitrile
CID 971404
1-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrazole-4-sulfonamide
CID 6469701
1-(1-Ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 6467767
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,3,4-trimethylbenzenesulfonamide
CID 3277554
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(propan-2-yl)benzenesulfonamide
CID 22204129
1-benzyl-1H-pyrazole-4-sulfonyl chloride
CID 43531756
1-ethyl-N-(1-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 6470517
2,5-difluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 17376057
4-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 19577768
N-(4-fluorobenzyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 19582066

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide (CID 22204124) is N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide is CCn1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is LBQVEGKGGQMJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-3-17-10-11(8-15-17)9-16(2)20(18,19)13-6-4-12(14)5-7-13/h4-8,10H,3,9H2,1-2H3.
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 297.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 22204124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).