1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid

C20H23ClN2O4S — CID 171848875

IUPAC1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1ccc(NS(=O)C2CCC2)c(Cl)c1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C20H23ClN2O4S/c1-2-18(24)23(20(19(25)26)11-4-3-5-12-20)14-9-10-17(16(21)13-14)22-28(27)15-7-6-8-15/h1,9-10,13,15,22H,3-8,11-12H2,(H,25,26)
InChIKeyVGOYVFKZQXAHLG-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.72
Rot. Bonds6

About 1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid

1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid (PubChem CID 171848875) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid
PubChem CID171848875
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1ccc(NS(=O)C2CCC2)c(Cl)c1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C20H23ClN2O4S/c1-2-18(24)23(20(19(25)26)11-4-3-5-12-20)14-9-10-17(16(21)13-14)22-28(27)15-7-6-8-15/h1,9-10,13,15,22H,3-8,11-12H2,(H,25,26)
InChIKeyVGOYVFKZQXAHLG-UHFFFAOYSA-N
XLogP3.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid (CID 171848875) is 1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid is C#CC(=O)N(c1ccc(NS(=O)C2CCC2)c(Cl)c1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid?
The InChIKey is VGOYVFKZQXAHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-2-18(24)23(20(19(25)26)11-4-3-5-12-20)14-9-10-17(16(21)13-14)22-28(27)15-7-6-8-15/h1,9-10,13,15,22H,3-8,11-12H2,(H,25,26).
What are the key properties of 1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid?
1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid has a molecular weight of 422.93 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 171848875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).