1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide

C18H22F3N3O3S — CID 46970667

IUPAC1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)NCC1(c2ccccc2F)CCOCC1
InChIInChI=1S/C18H22F3N3O3S/c1-12-16(13(2)24(23-12)17(20)21)28(25,26)22-11-18(7-9-27-10-8-18)14-5-3-4-6-15(14)19/h3-6,17,22H,7-11H2,1-2H3
InChIKeyINJUWEMUBWSYCV-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.06
Rot. Bonds6

About 1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide

1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 46970667) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID46970667
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC Name1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)NCC1(c2ccccc2F)CCOCC1
InChIInChI=1S/C18H22F3N3O3S/c1-12-16(13(2)24(23-12)17(20)21)28(25,26)22-11-18(7-9-27-10-8-18)14-5-3-4-6-15(14)19/h3-6,17,22H,7-11H2,1-2H3
InChIKeyINJUWEMUBWSYCV-UHFFFAOYSA-N
XLogP3.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-Chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 72550446
N-{[1-(4-fluorophenyl)cyclopropyl]methyl}-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 71806169
4-(3-Fluorobenzyl)-1-oxa-9-azaspiro[5.5]undec-9-YL (1,3,5-trimethyl-1H-pyrazol-4-YL) sulfone
CID 91924092
4-benzyl-1-{[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}piperidine
CID 19614806
{3-benzyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methanol
CID 45202927
N-[(4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 15994905
1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}propan-2-amine
CID 56718166
1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 71806237
(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]sulfonyl}-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl)methanol
CID 139001894
5-chloro-1,3-dimethyl-N-[(2S,3R)-5,5,5-trifluoro-1-hydroxy-3-phenylpentan-2-yl]pyrazole-4-sulfonamide
CID 44223647
(Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 142417355
1-[1-[(4-Fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonylpiperidine
CID 8168559

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide (CID 46970667) is 1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(C(F)F)c(C)c1S(=O)(=O)NCC1(c2ccccc2F)CCOCC1.
What is the InChIKey of 1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is INJUWEMUBWSYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3S/c1-12-16(13(2)24(23-12)17(20)21)28(25,26)22-11-18(7-9-27-10-8-18)14-5-3-4-6-15(14)19/h3-6,17,22H,7-11H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide?
1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 417.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 46970667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).