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

C11H14ClNO5S — CID 2985600

IUPAC2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO5S/c1-3-18-10-5-4-8(6-9(10)12)19(16,17)13(2)7-11(14)15/h4-6H,3,7H2,1-2H3,(H,14,15)
InChIKeyVCVOIRSFSDYFLR-UHFFFAOYSA-N
MW307.76 g/mol
LogP1.44
Rot. Bonds6

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

2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetic acid (PubChem CID 2985600) has the molecular formula C11H14ClNO5S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetic acid
PubChem CID2985600
Molecular FormulaC11H14ClNO5S
Molecular Weight307.76 g/mol
Exact Mass307.03
IUPAC Name2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO5S/c1-3-18-10-5-4-8(6-9(10)12)19(16,17)13(2)7-11(14)15/h4-6H,3,7H2,1-2H3,(H,14,15)
InChIKeyVCVOIRSFSDYFLR-UHFFFAOYSA-N
XLogP1.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 51.44
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-methylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetic acid (CID 2985600) is 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetic acid is CCOc1ccc(S(=O)(=O)N(C)CC(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetic acid?
The InChIKey is VCVOIRSFSDYFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO5S/c1-3-18-10-5-4-8(6-9(10)12)19(16,17)13(2)7-11(14)15/h4-6H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetic acid?
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetic acid has a molecular weight of 307.76 g/mol, XLogP of 1.44, 6 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-methylamino]acetic acid is sourced from PubChem (CID 2985600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).