6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H21FN2O4S — CID 18896235

IUPAC6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(CSc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)Nc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O4S/c23-14-8-10-15(11-9-14)24-20(26)13-30-17-5-3-4-16(12-17)25-21(27)18-6-1-2-7-19(18)22(28)29/h1-5,8-12,18-19H,6-7,13H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyUEIMZZRYUGXCKW-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.16
Rot. Bonds7

About 6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 18896235) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID18896235
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(CSc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)Nc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O4S/c23-14-8-10-15(11-9-14)24-20(26)13-30-17-5-3-4-16(12-17)25-21(27)18-6-1-2-7-19(18)22(28)29/h1-5,8-12,18-19H,6-7,13H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyUEIMZZRYUGXCKW-UHFFFAOYSA-N
XLogP4.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896248
6-[[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18898646
6-[[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785698
6-[[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18898659
6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785692
N-(4-fluorophenyl)-2-phenylsulfanylacetamide
CID 532041
4-fluoro-N-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylphenyl]benzamide
CID 18904222
6-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897862
(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901911
6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785731
6-[[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18894896
4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18907682

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 18896235) is 6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(CSc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)Nc1ccc(F)cc1.
What is the InChIKey of 6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UEIMZZRYUGXCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c23-14-8-10-15(11-9-14)24-20(26)13-30-17-5-3-4-16(12-17)25-21(27)18-6-1-2-7-19(18)22(28)29/h1-5,8-12,18-19H,6-7,13H2,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18896235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).