6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C24H25ClN2O5S — CID 22785670

IUPAC6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)Sc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C24H25ClN2O5S/c1-14(22(28)27-20-13-15(25)7-12-21(20)32-2)33-17-10-8-16(9-11-17)26-23(29)18-5-3-4-6-19(18)24(30)31/h3-4,7-14,18-19H,5-6H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyZVMHNZQAOMDSQD-UHFFFAOYSA-N
MW488.99 g/mol
LogP5.07
Rot. Bonds8

About 6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 22785670) has the molecular formula C24H25ClN2O5S and a molecular weight of 488.99 g/mol. Its IUPAC name is 6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID22785670
Molecular FormulaC24H25ClN2O5S
Molecular Weight488.99 g/mol
Exact Mass488.12
IUPAC Name6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)Sc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C24H25ClN2O5S/c1-14(22(28)27-20-13-15(25)7-12-21(20)32-2)33-17-10-8-16(9-11-17)26-23(29)18-5-3-4-6-19(18)24(30)31/h3-4,7-14,18-19H,5-6H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyZVMHNZQAOMDSQD-UHFFFAOYSA-N
XLogP5.07
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785621
6-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785784
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100138
6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785676
6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896145
6-[[4-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785642
6-[[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785664
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098524
6-[(5-chloro-2-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744696
(1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 92612106
6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6469206
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 22785670) is 6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1ccc(Cl)cc1NC(=O)C(C)Sc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1.
What is the InChIKey of 6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZVMHNZQAOMDSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5S/c1-14(22(28)27-20-13-15(25)7-12-21(20)32-2)33-17-10-8-16(9-11-17)26-23(29)18-5-3-4-6-19(18)24(30)31/h3-4,7-14,18-19H,5-6H2,1-2H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 488.99 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22785670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).