3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid

C13H17ClN2O6S — CID 120968912

IUPAC3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid
SMILESCNC(=O)c1cc(Cl)cc(S(=O)(=O)N(C)CCC(=O)O)c1OC
InChIInChI=1S/C13H17ClN2O6S/c1-15-13(19)9-6-8(14)7-10(12(9)22-3)23(20,21)16(2)5-4-11(17)18/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXRCZJKMMBJPZAB-UHFFFAOYSA-N
MW364.81 g/mol
LogP0.80
Rot. Bonds7

About 3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid

3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid (PubChem CID 120968912) has the molecular formula C13H17ClN2O6S and a molecular weight of 364.81 g/mol. Its IUPAC name is 3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid
PubChem CID120968912
Molecular FormulaC13H17ClN2O6S
Molecular Weight364.81 g/mol
Exact Mass364.05
IUPAC Name3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid
SMILESCNC(=O)c1cc(Cl)cc(S(=O)(=O)N(C)CCC(=O)O)c1OC
InChIInChI=1S/C13H17ClN2O6S/c1-15-13(19)9-6-8(14)7-10(12(9)22-3)23(20,21)16(2)5-4-11(17)18/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXRCZJKMMBJPZAB-UHFFFAOYSA-N
XLogP0.80
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-propylamino]acetic acid
CID 120968899
5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985481
5-chloro-3-[ethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43510560
(2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 120968760
3,5-dichloro-2-methoxy-N-methylbenzamide
CID 116827624
3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid
CID 120606496
5-chloro-2-methoxy-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368556
5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988101
4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943
5-chloro-2-methoxy-N,N-dimethyl-3-[2-(methylamino)ethylsulfamoyl]benzamide
CID 120894029
5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43510582
2-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 31777079

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid?
The IUPAC name of 3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid (CID 120968912) is 3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid is CNC(=O)c1cc(Cl)cc(S(=O)(=O)N(C)CCC(=O)O)c1OC.
What is the InChIKey of 3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid?
The InChIKey is XRCZJKMMBJPZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O6S/c1-15-13(19)9-6-8(14)7-10(12(9)22-3)23(20,21)16(2)5-4-11(17)18/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid?
3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid has a molecular weight of 364.81 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 120968912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).