2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid

C12H14ClNO6S — CID 61456711

IUPAC2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid
SMILESCCOC(=O)CS(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO6S/c1-2-20-12(17)8-21(18,19)14(7-11(15)16)10-5-3-4-9(13)6-10/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyFDAHROJTFRLXRJ-UHFFFAOYSA-N
MW335.77 g/mol
LogP1.12
Rot. Bonds7

About 2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid

2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid (PubChem CID 61456711) has the molecular formula C12H14ClNO6S and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid
PubChem CID61456711
Molecular FormulaC12H14ClNO6S
Molecular Weight335.77 g/mol
Exact Mass335.02
IUPAC Name2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid
SMILESCCOC(=O)CS(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO6S/c1-2-20-12(17)8-21(18,19)14(7-11(15)16)10-5-3-4-9(13)6-10/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyFDAHROJTFRLXRJ-UHFFFAOYSA-N
XLogP1.12
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid
CID 61456675
2-(3-chloro-N-propylsulfonylanilino)acetic acid
CID 28765738
2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid
CID 63246191
ethyl 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890111
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid
CID 64988017
ethyl 4-[2-(3-chloro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1143028
2-(3-chloro-N-methylsulfonylanilino)-N,N-dimethylacetamide
CID 846764
ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate
CID 2899671
ethyl 2-[3-chloro-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]acetate
CID 53153477
propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate
CID 50890248
2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid
CID 100515862

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid (CID 61456711) is 2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid is CCOC(=O)CS(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid?
The InChIKey is FDAHROJTFRLXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO6S/c1-2-20-12(17)8-21(18,19)14(7-11(15)16)10-5-3-4-9(13)6-10/h3-6H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid?
2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid has a molecular weight of 335.77 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 61456711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).