3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid

C11H14ClNO4S — CID 43173105

IUPAC3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCN(Cc1ccc(Cl)cc1)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-13(18(16,17)7-6-11(14)15)8-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyKDNYADAQUYDBSL-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.58
Rot. Bonds6

About 3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid

3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid (PubChem CID 43173105) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid
PubChem CID43173105
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCN(Cc1ccc(Cl)cc1)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-13(18(16,17)7-6-11(14)15)8-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyKDNYADAQUYDBSL-UHFFFAOYSA-N
XLogP1.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid
CID 43362117
3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
CID 61041127
3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid
CID 60951356
3-[(2,4-difluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 60950172
methyl 2-[[4-(4-chlorophenyl)phenyl]methyl-methylsulfamoyl]acetate
CID 18702049
N-[(4-chlorophenyl)methyl]-1-(3,4-dichlorophenyl)-N-methylmethanesulfonamide
CID 56512990
N-benzyl-3-[benzyl(methyl)sulfamoyl]propanamide
CID 110674320
3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid
CID 82224338
3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
4-[(5-chlorothiophen-2-yl)methyl-methylsulfamoyl]butanoic acid
CID 54875156
3-[benzyl(methyl)sulfamoyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 110674327
3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid
CID 43362202

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid (CID 43173105) is 3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid is CN(Cc1ccc(Cl)cc1)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid?
The InChIKey is KDNYADAQUYDBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-13(18(16,17)7-6-11(14)15)8-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3,(H,14,15).
What are the key properties of 3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid?
3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid has a molecular weight of 291.76 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid is sourced from PubChem (CID 43173105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).