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

C23H23ClN2O4S — CID 167445056

IUPAC3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCOC1(COc2cc(Cl)c(C#N)cc2NSc2cc(C(=O)O)ccc2C2CC2)CCC1
InChIInChI=1S/C23H23ClN2O4S/c1-29-23(7-2-8-23)13-30-20-11-18(24)16(12-25)9-19(20)26-31-21-10-15(22(27)28)5-6-17(21)14-3-4-14/h5-6,9-11,14,26H,2-4,7-8,13H2,1H3,(H,27,28)
InChIKeyJTIVCBCQSKMTKQ-UHFFFAOYSA-N
MW458.97 g/mol
LogP5.85
Rot. Bonds9

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

3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167445056) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID167445056
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCOC1(COc2cc(Cl)c(C#N)cc2NSc2cc(C(=O)O)ccc2C2CC2)CCC1
InChIInChI=1S/C23H23ClN2O4S/c1-29-23(7-2-8-23)13-30-20-11-18(24)16(12-25)9-19(20)26-31-21-10-15(22(27)28)5-6-17(21)14-3-4-14/h5-6,9-11,14,26H,2-4,7-8,13H2,1H3,(H,27,28)
InChIKeyJTIVCBCQSKMTKQ-UHFFFAOYSA-N
XLogP5.85
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[4-chloro-5-cyano-2-(cyclopentylmethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444828
3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid
CID 167445070
3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444990
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-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445077
3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279894
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-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid
CID 156738860

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 167445056) is 3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid is COC1(COc2cc(Cl)c(C#N)cc2NSc2cc(C(=O)O)ccc2C2CC2)CCC1.
What is the InChIKey of 3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is JTIVCBCQSKMTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-29-23(7-2-8-23)13-30-20-11-18(24)16(12-25)9-19(20)26-31-21-10-15(22(27)28)5-6-17(21)14-3-4-14/h5-6,9-11,14,26H,2-4,7-8,13H2,1H3,(H,27,28).
What are the key properties of 3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 458.97 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167445056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).