3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid

C23H23ClN2O3S — CID 167444990

IUPAC3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCC(Oc1cc(Cl)c(C#N)cc1NSc1cc(C(=O)O)ccc1C1CC1)C1CCC1
InChIInChI=1S/C23H23ClN2O3S/c1-13(14-3-2-4-14)29-21-11-19(24)17(12-25)9-20(21)26-30-22-10-16(23(27)28)7-8-18(22)15-5-6-15/h7-11,13-15,26H,2-6H2,1H3,(H,27,28)
InChIKeyAYGGSEJKPKHFJH-UHFFFAOYSA-N
MW442.97 g/mol
LogP6.47
Rot. Bonds8

About 3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid

3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167444990) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID167444990
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCC(Oc1cc(Cl)c(C#N)cc1NSc1cc(C(=O)O)ccc1C1CC1)C1CCC1
InChIInChI=1S/C23H23ClN2O3S/c1-13(14-3-2-4-14)29-21-11-19(24)17(12-25)9-20(21)26-30-22-10-16(23(27)28)7-8-18(22)15-5-6-15/h7-11,13-15,26H,2-6H2,1H3,(H,27,28)
InChIKeyAYGGSEJKPKHFJH-UHFFFAOYSA-N
XLogP6.47
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid
CID 167445070
3-[4-chloro-5-cyano-2-(cyclopentylmethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444828
3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167445056
3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167445026
5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid
CID 167444821
3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155280036
3-[[4-chloro-5-cyano-2-[(1R,2R)-2-methylcyclopentyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445036
3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444856
3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444931
3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445077
3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid
CID 156738860
3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279894

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 167444990) is 3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid is CC(Oc1cc(Cl)c(C#N)cc1NSc1cc(C(=O)O)ccc1C1CC1)C1CCC1.
What is the InChIKey of 3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is AYGGSEJKPKHFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-13(14-3-2-4-14)29-21-11-19(24)17(12-25)9-20(21)26-30-22-10-16(23(27)28)7-8-18(22)15-5-6-15/h7-11,13-15,26H,2-6H2,1H3,(H,27,28).
What are the key properties of 3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 442.97 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).