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

C23H23ClN2O4S — CID 22785692

IUPAC6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)CSc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1Cl
InChIInChI=1S/C23H23ClN2O4S/c1-14-6-7-16(12-20(14)24)25-21(27)13-31-17-10-8-15(9-11-17)26-22(28)18-4-2-3-5-19(18)23(29)30/h2-3,6-12,18-19H,4-5,13H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyMXWKUGHJAFINGA-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.98
Rot. Bonds7

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

6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 22785692) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is 6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID22785692
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)CSc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1Cl
InChIInChI=1S/C23H23ClN2O4S/c1-14-6-7-16(12-20(14)24)25-21(27)13-31-17-10-8-15(9-11-17)26-22(28)18-4-2-3-5-19(18)23(29)30/h2-3,6-12,18-19H,4-5,13H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyMXWKUGHJAFINGA-UHFFFAOYSA-N
XLogP4.98
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

6-[[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785698
6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896248
6-[[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784941
6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896235
6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785731
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784697
6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784698
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56814764
(1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94599129

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 22785692) is 6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(NC(=O)CSc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1Cl.
What is the InChIKey of 6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MXWKUGHJAFINGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-14-6-7-16(12-20(14)24)25-21(27)13-31-17-10-8-15(9-11-17)26-22(28)18-4-2-3-5-19(18)23(29)30/h2-3,6-12,18-19H,4-5,13H2,1H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 458.97 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22785692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).