2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid

C13H16ClNO4S — CID 81163930

IUPAC2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNS(=O)(=O)c2cccc(Cl)c2)CCC1
InChIInChI=1S/C13H16ClNO4S/c14-10-3-1-4-11(7-10)20(18,19)15-9-13(5-2-6-13)8-12(16)17/h1,3-4,7,15H,2,5-6,8-9H2,(H,16,17)
InChIKeyQCPQATKYADGDBZ-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.26
Rot. Bonds6

About 2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid

2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid (PubChem CID 81163930) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid
PubChem CID81163930
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNS(=O)(=O)c2cccc(Cl)c2)CCC1
InChIInChI=1S/C13H16ClNO4S/c14-10-3-1-4-11(7-10)20(18,19)15-9-13(5-2-6-13)8-12(16)17/h1,3-4,7,15H,2,5-6,8-9H2,(H,16,17)
InChIKeyQCPQATKYADGDBZ-UHFFFAOYSA-N
XLogP2.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid (CID 81163930) is 2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid is O=C(O)CC1(CNS(=O)(=O)c2cccc(Cl)c2)CCC1.
What is the InChIKey of 2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid?
The InChIKey is QCPQATKYADGDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c14-10-3-1-4-11(7-10)20(18,19)15-9-13(5-2-6-13)8-12(16)17/h1,3-4,7,15H,2,5-6,8-9H2,(H,16,17).
What are the key properties of 2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid?
2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid has a molecular weight of 317.79 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3-chlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81163930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).