(3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid

C12H13Cl2NO6S — CID 154155939

IUPAC(3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO6S/c1-2-21-12(18)10(6-11(16)17)15-22(19,20)7-3-4-8(13)9(14)5-7/h3-5,10,15H,2,6H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyYHNUXXBTRVMFSU-SNVBAGLBSA-N
MW370.21 g/mol
LogP1.68
Rot. Bonds7

About (3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid

(3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid (PubChem CID 154155939) has the molecular formula C12H13Cl2NO6S and a molecular weight of 370.21 g/mol. Its IUPAC name is (3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid
PubChem CID154155939
Molecular FormulaC12H13Cl2NO6S
Molecular Weight370.21 g/mol
Exact Mass368.98
IUPAC Name(3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO6S/c1-2-21-12(18)10(6-11(16)17)15-22(19,20)7-3-4-8(13)9(14)5-7/h3-5,10,15H,2,6H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyYHNUXXBTRVMFSU-SNVBAGLBSA-N
XLogP1.68
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3798120
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
(2R)-5-amino-2-[(3,4-dichlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935542
3-[[(3,4-dichlorophenyl)sulfonylamino]methyl]pentanoic acid
CID 81066204
(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90891648
(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]pentanediamide
CID 131855550
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
3,4-dichloro-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 8893168
(2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoic acid
CID 106605478
(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2427322

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of (3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid (CID 154155939) is (3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid is CCOC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid?
The InChIKey is YHNUXXBTRVMFSU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13Cl2NO6S/c1-2-21-12(18)10(6-11(16)17)15-22(19,20)7-3-4-8(13)9(14)5-7/h3-5,10,15H,2,6H2,1H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid?
(3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid has a molecular weight of 370.21 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 154155939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).