4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid

C12H16ClNO4S — CID 43362117

IUPAC4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid
SMILESCN(Cc1ccc(Cl)cc1)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-14(9-10-4-6-11(13)7-5-10)19(17,18)8-2-3-12(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeySCESZGWZJLOJCQ-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.97
Rot. Bonds7

About 4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid

4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid (PubChem CID 43362117) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid
PubChem CID43362117
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid
SMILESCN(Cc1ccc(Cl)cc1)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-14(9-10-4-6-11(13)7-5-10)19(17,18)8-2-3-12(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeySCESZGWZJLOJCQ-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-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 43173105
4-[(5-chlorothiophen-2-yl)methyl-methylsulfamoyl]butanoic acid
CID 54875156
4-[methyl(thiophen-2-ylmethyl)sulfamoyl]butanoic acid
CID 43362034
4-[furan-2-ylmethyl(methyl)sulfamoyl]butanoic acid
CID 43526884
4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid
CID 43362073
methyl 2-[[4-(4-chlorophenyl)phenyl]methyl-methylsulfamoyl]acetate
CID 18702049
4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
CID 115218768
3-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropane-1-sulfonamide
CID 54877367
4-[benzyl(propyl)sulfamoyl]butanoic acid
CID 43173076
4-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]butanoic acid
CID 55013682
9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid
CID 70396517
N-[(4-chlorophenyl)methyl]-1-(3,4-dichlorophenyl)-N-methylmethanesulfonamide
CID 56512990

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid (CID 43362117) is 4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid is CN(Cc1ccc(Cl)cc1)S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid?
The InChIKey is SCESZGWZJLOJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-14(9-10-4-6-11(13)7-5-10)19(17,18)8-2-3-12(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid?
4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic 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 4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid is sourced from PubChem (CID 43362117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).