2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid

C12H16ClNO5S — CID 6463313

IUPAC2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-3-14(8-12(15)16)20(17,18)9-5-6-11(19-4-2)10(13)7-9/h5-7H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyVXLOXOWGOHKRBE-UHFFFAOYSA-N
MW321.78 g/mol
LogP1.83
Rot. Bonds7

About 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid

2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid (PubChem CID 6463313) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid
PubChem CID6463313
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-3-14(8-12(15)16)20(17,18)9-5-6-11(19-4-2)10(13)7-9/h5-7H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyVXLOXOWGOHKRBE-UHFFFAOYSA-N
XLogP1.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid (CID 6463313) is 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid is CCOc1ccc(S(=O)(=O)N(CC)CC(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid?
The InChIKey is VXLOXOWGOHKRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-3-14(8-12(15)16)20(17,18)9-5-6-11(19-4-2)10(13)7-9/h5-7H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid?
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid has a molecular weight of 321.78 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetic acid is sourced from PubChem (CID 6463313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).