2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid

C15H22ClNO5S — CID 21259088

IUPAC2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CS(=O)(=O)N(C)CCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H22ClNO5S/c1-11(2)14(15(18)19)10-23(20,21)17(3)8-9-22-13-6-4-12(16)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyUTBOESQRBJAPKA-UHFFFAOYSA-N
MW363.86 g/mol
LogP2.34
Rot. Bonds9

About 2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid

2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid (PubChem CID 21259088) has the molecular formula C15H22ClNO5S and a molecular weight of 363.86 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid
PubChem CID21259088
Molecular FormulaC15H22ClNO5S
Molecular Weight363.86 g/mol
Exact Mass363.09
IUPAC Name2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CS(=O)(=O)N(C)CCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H22ClNO5S/c1-11(2)14(15(18)19)10-23(20,21)17(3)8-9-22-13-6-4-12(16)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyUTBOESQRBJAPKA-UHFFFAOYSA-N
XLogP2.34
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.86
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid
CID 18533148
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-phenylbutanamide
CID 112792657
4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 18416233
4-chloro-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 26057393
N-[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]-N-methylbutan-1-amine
CID 52580356
(2R)-2-amino-N-[2-(4-chlorophenoxy)ethyl]-N,3,3-trimethylbutanamide
CID 103929089
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N,3-dimethylbutanamide
CID 81075390
3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid
CID 14917015
4-bromo-1-(4-chlorophenoxy)pentan-3-one
CID 88764306
2-bromo-N-[2-(4-chlorophenoxy)ethyl]-N,2-dimethylpropanamide
CID 115649486
3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid
CID 62828347
4-[methyl(2-phenoxyethyl)sulfamoyl]butanoic acid
CID 60953631

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid (CID 21259088) is 2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid is CC(C)C(CS(=O)(=O)N(C)CCOc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid?
The InChIKey is UTBOESQRBJAPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO5S/c1-11(2)14(15(18)19)10-23(20,21)17(3)8-9-22-13-6-4-12(16)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid?
2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid has a molecular weight of 363.86 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 21259088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).