1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide

C25H20F2N2O4S — CID 175107999

IUPAC1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide
SMILESO=C(Nc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)C1(F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C25H20F2N2O4S/c26-19-6-9-21(10-7-19)34(32,33)29-22-16-20(8-11-23(22)30)28-24(31)25(27)14-12-18(13-15-25)17-4-2-1-3-5-17/h1-14,16,29-30H,15H2,(H,28,31)
InChIKeyXMVKQBSDGXICHS-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.02
Rot. Bonds6

About 1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide

1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 175107999) has the molecular formula C25H20F2N2O4S and a molecular weight of 482.51 g/mol. Its IUPAC name is 1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide
PubChem CID175107999
Molecular FormulaC25H20F2N2O4S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide
SMILESO=C(Nc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)C1(F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C25H20F2N2O4S/c26-19-6-9-21(10-7-19)34(32,33)29-22-16-20(8-11-23(22)30)28-24(31)25(27)14-12-18(13-15-25)17-4-2-1-3-5-17/h1-14,16,29-30H,15H2,(H,28,31)
InChIKeyXMVKQBSDGXICHS-UHFFFAOYSA-N
XLogP5.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylbenzamide
CID 175110326
2,2-dichloro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-1-methylcyclopropane-1-carboxamide
CID 43004633
N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]pyridine-2-carboxamide
CID 7908354
N-(4-fluorophenyl)-4-[(4-phenylphenyl)sulfonylamino]benzamide
CID 46386313
N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-2-phenoxyacetamide
CID 2451011
2-[(4-fluorophenyl)sulfonylamino]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)benzamide;hydrochloride
CID 15945362
2-(4-fluorophenyl)-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide
CID 34091807
N-(3-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 2332033
N-(3-benzamidophenyl)-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 55869973
4-[(4-fluorophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 60827855
N-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 2336815
(2R)-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-2-methylbutanamide
CID 30291890

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide (CID 175107999) is 1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide is O=C(Nc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)C1(F)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is XMVKQBSDGXICHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O4S/c26-19-6-9-21(10-7-19)34(32,33)29-22-16-20(8-11-23(22)30)28-24(31)25(27)14-12-18(13-15-25)17-4-2-1-3-5-17/h1-14,16,29-30H,15H2,(H,28,31).
What are the key properties of 1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide?
1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 482.51 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 175107999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).