4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide

C21H19F3N2O4S — CID 175391213

IUPAC4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide
SMILESCS(=O)(=O)Nc1cc(C(=O)NC2(C(F)(F)F)C=CC(c3ccccc3)=CC2)ccc1O
InChIInChI=1S/C21H19F3N2O4S/c1-31(29,30)26-17-13-16(7-8-18(17)27)19(28)25-20(21(22,23)24)11-9-15(10-12-20)14-5-3-2-4-6-14/h2-11,13,26-27H,12H2,1H3,(H,25,28)
InChIKeyVCCNPSYUPUVZDT-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.84
Rot. Bonds5

About 4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide

4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide (PubChem CID 175391213) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide
PubChem CID175391213
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide
SMILESCS(=O)(=O)Nc1cc(C(=O)NC2(C(F)(F)F)C=CC(c3ccccc3)=CC2)ccc1O
InChIInChI=1S/C21H19F3N2O4S/c1-31(29,30)26-17-13-16(7-8-18(17)27)19(28)25-20(21(22,23)24)11-9-15(10-12-20)14-5-3-2-4-6-14/h2-11,13,26-27H,12H2,1H3,(H,25,28)
InChIKeyVCCNPSYUPUVZDT-UHFFFAOYSA-N
XLogP3.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide
CID 175107999
3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid
CID 174438854
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
4-chloro-3-(methanesulfonamido)-N-(2,2,2-trifluoroethyl)benzamide
CID 49019461
N-[5-(2-aminoacetyl)-2-hydroxyphenyl]methanesulfonamide;hydrochloride
CID 159632042
tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate
CID 174422621
ethyl 4-hydroxy-3-(methanesulfonamido)benzoate
CID 18982707
methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride
CID 174654867
4-fluoro-3-(methanesulfonamido)-N-[(1R)-1-phenylethyl]benzamide
CID 95153058
N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122690368
3-(methanesulfonamido)-4-methyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)benzamide
CID 55635987

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide?
The IUPAC name of 4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide (CID 175391213) is 4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide.
What is the SMILES notation for 4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide?
The canonical SMILES for 4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide is CS(=O)(=O)Nc1cc(C(=O)NC2(C(F)(F)F)C=CC(c3ccccc3)=CC2)ccc1O.
What is the InChIKey of 4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide?
The InChIKey is VCCNPSYUPUVZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-31(29,30)26-17-13-16(7-8-18(17)27)19(28)25-20(21(22,23)24)11-9-15(10-12-20)14-5-3-2-4-6-14/h2-11,13,26-27H,12H2,1H3,(H,25,28).
What are the key properties of 4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide?
4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide has a molecular weight of 452.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide is sourced from PubChem (CID 175391213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).