3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid

C12H16ClNO4S — CID 60951558

IUPAC3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid
SMILESCCN(Cc1ccccc1Cl)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-2-14(19(17,18)8-7-12(15)16)9-10-5-3-4-6-11(10)13/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyGOIHZPAPUUOAQV-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.97
Rot. Bonds7

About 3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid

3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid (PubChem CID 60951558) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid
PubChem CID60951558
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid
SMILESCCN(Cc1ccccc1Cl)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-2-14(19(17,18)8-7-12(15)16)9-10-5-3-4-6-11(10)13/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyGOIHZPAPUUOAQV-UHFFFAOYSA-N
XLogP1.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid
CID 43588371
1-chloro-N-[(2-chlorophenyl)methyl]-N-ethylmethanesulfonamide
CID 63666395
4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide
CID 116815301
4-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]butanoic acid
CID 43588369
3-[benzyl(propyl)sulfamoyl]propanoic acid
CID 43362028
4-amino-N-[(2-chlorophenyl)methyl]-N-ethylbenzenesulfonamide
CID 61112191
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 61415066
3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid
CID 82329777
3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid
CID 82329344
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
2-(2-chlorophenyl)acetic acid;sulfuric acid
CID 158269272
4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid
CID 39369198

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid (CID 60951558) is 3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid is CCN(Cc1ccccc1Cl)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid?
The InChIKey is GOIHZPAPUUOAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-2-14(19(17,18)8-7-12(15)16)9-10-5-3-4-6-11(10)13/h3-6H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid?
3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid has a molecular weight of 305.78 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid is sourced from PubChem (CID 60951558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).