4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid

C13H18ClNO4S — CID 61042054

IUPAC4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid
SMILESCC(c1cccc(Cl)c1)N(C)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C13H18ClNO4S/c1-10(11-5-3-6-12(14)9-11)15(2)20(18,19)8-4-7-13(16)17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyLISUJVMVZCSMBP-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.53
Rot. Bonds7

About 4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid

4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid (PubChem CID 61042054) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid
PubChem CID61042054
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid
SMILESCC(c1cccc(Cl)c1)N(C)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C13H18ClNO4S/c1-10(11-5-3-6-12(14)9-11)15(2)20(18,19)8-4-7-13(16)17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyLISUJVMVZCSMBP-UHFFFAOYSA-N
XLogP2.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(propan-2-ylamino)ethanesulfonamide
CID 62983881
N-[1-(3-chlorophenyl)ethyl]-N-methylsulfamoyl fluoride
CID 154879465
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65056740
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
3-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide
CID 47057115
3-(3-chlorophenyl)butanoic acid
CID 71683749
5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one
CID 62980413
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892
2-[2-(3-chlorophenyl)propanoyl-methylamino]acetic acid
CID 119346309
4-bromo-N-[1-(3-chlorophenyl)ethyl]-N-methylbenzenesulfonamide
CID 61068098
N-[1-(3-chlorophenyl)ethyl]-N-methylpiperazine-1-sulfonamide
CID 61252386

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid?
The IUPAC name of 4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid (CID 61042054) is 4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid is CC(c1cccc(Cl)c1)N(C)S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid?
The InChIKey is LISUJVMVZCSMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-10(11-5-3-6-12(14)9-11)15(2)20(18,19)8-4-7-13(16)17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid?
4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid has a molecular weight of 319.81 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid is sourced from PubChem (CID 61042054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).