5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid

C22H17F7N2O5S — CID 146473590

IUPAC5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(C(=O)Nc3ccc(C(CCF)(C(F)(F)F)C(F)(F)F)cc3)n(C(=O)O)cc2c1
InChIInChI=1S/C22H17F7N2O5S/c1-37(35,36)15-6-7-16-12(10-15)11-31(19(33)34)17(16)18(32)30-14-4-2-13(3-5-14)20(8-9-23,21(24,25)26)22(27,28)29/h2-7,10-11H,8-9H2,1H3,(H,30,32)(H,33,34)
InChIKeyIABGHPWGHMOZIF-UHFFFAOYSA-N
MW554.44 g/mol
LogP5.55
Rot. Bonds6

About 5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid

5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid (PubChem CID 146473590) has the molecular formula C22H17F7N2O5S and a molecular weight of 554.44 g/mol. Its IUPAC name is 5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid
PubChem CID146473590
Molecular FormulaC22H17F7N2O5S
Molecular Weight554.44 g/mol
Exact Mass554.07
IUPAC Name5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(C(=O)Nc3ccc(C(CCF)(C(F)(F)F)C(F)(F)F)cc3)n(C(=O)O)cc2c1
InChIInChI=1S/C22H17F7N2O5S/c1-37(35,36)15-6-7-16-12(10-15)11-31(19(33)34)17(16)18(32)30-14-4-2-13(3-5-14)20(8-9-23,21(24,25)26)22(27,28)29/h2-7,10-11H,8-9H2,1H3,(H,30,32)(H,33,34)
InChIKeyIABGHPWGHMOZIF-UHFFFAOYSA-N
XLogP5.55
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.44
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-1-carboxamide
CID 175163696
1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid
CID 137362898
tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate
CID 129205193
1-[[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid
CID 146473813
[4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid
CID 137362761
6-amino-4,4-dimethyl-N-(4-methylsulfonylphenyl)hexanamide
CID 65293355
5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 87236285
1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58482993
3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid
CID 175154311
4,6-dimethyl-N-(4-methylsulfonylphenyl)pyrimidine-2-carboxamide
CID 146080206
2-chloro-N-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 7899858
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid?
The IUPAC name of 5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid (CID 146473590) is 5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid.
What is the SMILES notation for 5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid?
The canonical SMILES for 5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid is CS(=O)(=O)c1ccc2c(C(=O)Nc3ccc(C(CCF)(C(F)(F)F)C(F)(F)F)cc3)n(C(=O)O)cc2c1.
What is the InChIKey of 5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid?
The InChIKey is IABGHPWGHMOZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F7N2O5S/c1-37(35,36)15-6-7-16-12(10-15)11-31(19(33)34)17(16)18(32)30-14-4-2-13(3-5-14)20(8-9-23,21(24,25)26)22(27,28)29/h2-7,10-11H,8-9H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid?
5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid has a molecular weight of 554.44 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid is sourced from PubChem (CID 146473590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).