2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid

C14H18ClNO5S — CID 138000553

IUPAC2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)NC1(CC(=O)O)CCCOC1
InChIInChI=1S/C14H18ClNO5S/c1-10-11(15)4-2-5-12(10)22(19,20)16-14(8-13(17)18)6-3-7-21-9-14/h2,4-5,16H,3,6-9H2,1H3,(H,17,18)
InChIKeyGEQHFKPMNZMLTO-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.95
Rot. Bonds5

About 2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid

2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid (PubChem CID 138000553) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is 2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid
PubChem CID138000553
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)NC1(CC(=O)O)CCCOC1
InChIInChI=1S/C14H18ClNO5S/c1-10-11(15)4-2-5-12(10)22(19,20)16-14(8-13(17)18)6-3-7-21-9-14/h2,4-5,16H,3,6-9H2,1H3,(H,17,18)
InChIKeyGEQHFKPMNZMLTO-UHFFFAOYSA-N
XLogP1.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid?
The IUPAC name of 2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid (CID 138000553) is 2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid is Cc1c(Cl)cccc1S(=O)(=O)NC1(CC(=O)O)CCCOC1.
What is the InChIKey of 2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid?
The InChIKey is GEQHFKPMNZMLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-10-11(15)4-2-5-12(10)22(19,20)16-14(8-13(17)18)6-3-7-21-9-14/h2,4-5,16H,3,6-9H2,1H3,(H,17,18).
What are the key properties of 2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid?
2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid has a molecular weight of 347.82 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid is sourced from PubChem (CID 138000553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).