3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid

C18H15ClN2O4S — CID 167445070

IUPAC3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid
SMILESCOOc1cc(Cl)c(C#N)cc1NSc1cc(C(=O)O)ccc1C1CC1
InChIInChI=1S/C18H15ClN2O4S/c1-24-25-16-8-14(19)12(9-20)6-15(16)21-26-17-7-11(18(22)23)4-5-13(17)10-2-3-10/h4-8,10,21H,2-3H2,1H3,(H,22,23)
InChIKeyFYLQDWRSRRFGOP-UHFFFAOYSA-N
MW390.85 g/mol
LogP4.85
Rot. Bonds7

About 3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid

3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167445070) has the molecular formula C18H15ClN2O4S and a molecular weight of 390.85 g/mol. Its IUPAC name is 3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid
PubChem CID167445070
Molecular FormulaC18H15ClN2O4S
Molecular Weight390.85 g/mol
Exact Mass390.04
IUPAC Name3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid
SMILESCOOc1cc(Cl)c(C#N)cc1NSc1cc(C(=O)O)ccc1C1CC1
InChIInChI=1S/C18H15ClN2O4S/c1-24-25-16-8-14(19)12(9-20)6-15(16)21-26-17-7-11(18(22)23)4-5-13(17)10-2-3-10/h4-8,10,21H,2-3H2,1H3,(H,22,23)
InChIKeyFYLQDWRSRRFGOP-UHFFFAOYSA-N
XLogP4.85
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid (CID 167445070) is 3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid is COOc1cc(Cl)c(C#N)cc1NSc1cc(C(=O)O)ccc1C1CC1.
What is the InChIKey of 3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is FYLQDWRSRRFGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4S/c1-24-25-16-8-14(19)12(9-20)6-15(16)21-26-17-7-11(18(22)23)4-5-13(17)10-2-3-10/h4-8,10,21H,2-3H2,1H3,(H,22,23).
What are the key properties of 3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid?
3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 390.85 g/mol, XLogP of 4.85, 7 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-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167445070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).