4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide

C13H16FN3O3S — CID 87027309

IUPAC4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide
SMILESCOCCn1cc(NS(=O)(=O)c2ccc(F)cc2C)cn1
InChIInChI=1S/C13H16FN3O3S/c1-10-7-11(14)3-4-13(10)21(18,19)16-12-8-15-17(9-12)5-6-20-2/h3-4,7-9,16H,5-6H2,1-2H3
InChIKeyBCEHKMGIDBXZNA-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.78
Rot. Bonds6

About 4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide

4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide (PubChem CID 87027309) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide
PubChem CID87027309
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide
SMILESCOCCn1cc(NS(=O)(=O)c2ccc(F)cc2C)cn1
InChIInChI=1S/C13H16FN3O3S/c1-10-7-11(14)3-4-13(10)21(18,19)16-12-8-15-17(9-12)5-6-20-2/h3-4,7-9,16H,5-6H2,1-2H3
InChIKeyBCEHKMGIDBXZNA-UHFFFAOYSA-N
XLogP1.78
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]ethanesulfonamide
CID 19582329
3,4-dimethyl-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810293
2,6-difluoro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810303
3,4-difluoro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810311
4-cyano-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810315
1-(2,5-difluorophenyl)-N-(1-(tetrahydrofuran-3-yl)-1H-pyrazol-4-yl)methanesulfonamide
CID 72719682
[m-(trifluoromethyl)phenylsulfonyl]{1-[(S)-perhydro-3-furyl]-4-pyrazolyl}amine
CID 97428248
4-fluoro-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]benzenesulfonamide
CID 4572738
2,4,6-trimethyl-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810290
(E)-N-(1-(tetrahydrofuran-3-yl)-1H-pyrazol-4-yl)-2-(p-tolyl)ethenesulfonamide
CID 72719677
(3-chloro-2-tolylsulfonyl){1-[(S)-perhydro-3-furyl]-4-pyrazolyl}amine
CID 97428242
N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 44755788

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide (CID 87027309) is 4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide is COCCn1cc(NS(=O)(=O)c2ccc(F)cc2C)cn1.
What is the InChIKey of 4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide?
The InChIKey is BCEHKMGIDBXZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-10-7-11(14)3-4-13(10)21(18,19)16-12-8-15-17(9-12)5-6-20-2/h3-4,7-9,16H,5-6H2,1-2H3.
What are the key properties of 4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide?
4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide has a molecular weight of 313.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 87027309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).