4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid

C17H22ClNO5S — CID 69468983

IUPAC4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CCCCCC2)c1
InChIInChI=1S/C17H22ClNO5S/c18-14-8-7-12(15(20)9-10-17(21)22)11-16(14)25(23,24)19-13-5-3-1-2-4-6-13/h7-8,11,13,19H,1-6,9-10H2,(H,21,22)
InChIKeyNXYIFEJXBPZEFC-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.39
Rot. Bonds7

About 4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid

4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid (PubChem CID 69468983) has the molecular formula C17H22ClNO5S and a molecular weight of 387.89 g/mol. Its IUPAC name is 4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid
PubChem CID69468983
Molecular FormulaC17H22ClNO5S
Molecular Weight387.89 g/mol
Exact Mass387.09
IUPAC Name4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CCCCCC2)c1
InChIInChI=1S/C17H22ClNO5S/c18-14-8-7-12(15(20)9-10-17(21)22)11-16(14)25(23,24)19-13-5-3-1-2-4-6-13/h7-8,11,13,19H,1-6,9-10H2,(H,21,22)
InChIKeyNXYIFEJXBPZEFC-UHFFFAOYSA-N
XLogP3.39
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid (CID 69468983) is 4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CCCCCC2)c1.
What is the InChIKey of 4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid?
The InChIKey is NXYIFEJXBPZEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO5S/c18-14-8-7-12(15(20)9-10-17(21)22)11-16(14)25(23,24)19-13-5-3-1-2-4-6-13/h7-8,11,13,19H,1-6,9-10H2,(H,21,22).
What are the key properties of 4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid?
4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid has a molecular weight of 387.89 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 69468983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).