3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid

C18H20F3NO4S — CID 174438854

IUPAC3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)C1(C(F)(F)F)C=CC(c2ccccc2)=CC1)C(=O)O
InChIInChI=1S/C18H20F3NO4S/c1-12(2)15(16(23)24)22-27(25,26)17(18(19,20)21)10-8-14(9-11-17)13-6-4-3-5-7-13/h3-10,12,15,22H,11H2,1-2H3,(H,23,24)
InChIKeyRCGOEXMBVWGUJE-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.36
Rot. Bonds6

About 3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid

3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid (PubChem CID 174438854) has the molecular formula C18H20F3NO4S and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid
PubChem CID174438854
Molecular FormulaC18H20F3NO4S
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC Name3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)C1(C(F)(F)F)C=CC(c2ccccc2)=CC1)C(=O)O
InChIInChI=1S/C18H20F3NO4S/c1-12(2)15(16(23)24)22-27(25,26)17(18(19,20)21)10-8-14(9-11-17)13-6-4-3-5-7-13/h3-10,12,15,22H,11H2,1-2H3,(H,23,24)
InChIKeyRCGOEXMBVWGUJE-UHFFFAOYSA-N
XLogP3.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

N-hydroxy-2-phenyl-2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetamide
CID 174606849
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
N,1-dimethyl-4-phenylcyclohexa-2,4-diene-1-sulfonamide
CID 175218489
methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride
CID 174654867
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid
CID 70082197
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide
CID 175391213
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 174487988

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid (CID 174438854) is 3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid is CC(C)C(NS(=O)(=O)C1(C(F)(F)F)C=CC(c2ccccc2)=CC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid?
The InChIKey is RCGOEXMBVWGUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4S/c1-12(2)15(16(23)24)22-27(25,26)17(18(19,20)21)10-8-14(9-11-17)13-6-4-3-5-7-13/h3-10,12,15,22H,11H2,1-2H3,(H,23,24).
What are the key properties of 3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid?
3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid has a molecular weight of 403.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 174438854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).