N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide

C22H16F7N3O2S2 — CID 87198977

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2cn(C)nc2C(F)(F)F)sc2ccccc12
InChIInChI=1S/C22H16F7N3O2S2/c1-12-14-5-3-4-6-17(14)35-20(12)32(10-13-7-8-16(23)15(9-13)21(24,25)26)36(33,34)18-11-31(2)30-19(18)22(27,28)29/h3-9,11H,10H2,1-2H3
InChIKeyINSTZWJWGRZNJE-UHFFFAOYSA-N
MW551.51 g/mol
LogP6.52
Rot. Bonds5

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide (PubChem CID 87198977) has the molecular formula C22H16F7N3O2S2 and a molecular weight of 551.51 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide
PubChem CID87198977
Molecular FormulaC22H16F7N3O2S2
Molecular Weight551.51 g/mol
Exact Mass551.06
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2cn(C)nc2C(F)(F)F)sc2ccccc12
InChIInChI=1S/C22H16F7N3O2S2/c1-12-14-5-3-4-6-17(14)35-20(12)32(10-13-7-8-16(23)15(9-13)21(24,25)26)36(33,34)18-11-31(2)30-19(18)22(27,28)29/h3-9,11H,10H2,1-2H3
InChIKeyINSTZWJWGRZNJE-UHFFFAOYSA-N
XLogP6.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.51
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide (CID 87198977) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide is Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2cn(C)nc2C(F)(F)F)sc2ccccc12.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The InChIKey is INSTZWJWGRZNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F7N3O2S2/c1-12-14-5-3-4-6-17(14)35-20(12)32(10-13-7-8-16(23)15(9-13)21(24,25)26)36(33,34)18-11-31(2)30-19(18)22(27,28)29/h3-9,11H,10H2,1-2H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide has a molecular weight of 551.51 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 87198977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).