2-methylpentyl 3-(4-sulfamoylphenyl)propanoate

C15H23NO4S — CID 103286166

IUPAC2-methylpentyl 3-(4-sulfamoylphenyl)propanoate
SMILESCCCC(C)COC(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H23NO4S/c1-3-4-12(2)11-20-15(17)10-7-13-5-8-14(9-6-13)21(16,18)19/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H2,16,18,19)
InChIKeyITZTYGLEQQBAAQ-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.25
Rot. Bonds8

About 2-methylpentyl 3-(4-sulfamoylphenyl)propanoate

2-methylpentyl 3-(4-sulfamoylphenyl)propanoate (PubChem CID 103286166) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-methylpentyl 3-(4-sulfamoylphenyl)propanoate.

Molecular Properties

Compound Name2-methylpentyl 3-(4-sulfamoylphenyl)propanoate
PubChem CID103286166
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-methylpentyl 3-(4-sulfamoylphenyl)propanoate
SMILESCCCC(C)COC(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H23NO4S/c1-3-4-12(2)11-20-15(17)10-7-13-5-8-14(9-6-13)21(16,18)19/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H2,16,18,19)
InChIKeyITZTYGLEQQBAAQ-UHFFFAOYSA-N
XLogP2.25
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 3-(4-sulfamoylphenyl)propanoate
CID 35588023
pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 102988359
3-methyl-N-[(4-sulfamoylphenyl)methyl]hexanamide
CID 11779448
2-cyclopropylethyl 3-(4-sulfamoylphenyl)propanoate
CID 103714875
(4-methoxy-2-methylbutyl) 3-phenylpropanoate
CID 91702047
N-(1-methoxypropan-2-yl)-3-(4-sulfamoylphenyl)propanamide
CID 60651368
2-methylpentyl 2-methoxy-5-sulfamoylbenzoate
CID 103286167
4-[(3R)-3-aminobutyl]benzenesulfonamide
CID 54189732
bis(2-methylpentyl) heptanedioate
CID 91718408
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
N-(3-methylbutyl)-3-(4-sulfamoylphenyl)propanamide
CID 60651835
N-ethyl-3-(4-sulfamoylphenyl)propanamide
CID 47109333

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 3-(4-sulfamoylphenyl)propanoate?
The IUPAC name of 2-methylpentyl 3-(4-sulfamoylphenyl)propanoate (CID 103286166) is 2-methylpentyl 3-(4-sulfamoylphenyl)propanoate.
What is the SMILES notation for 2-methylpentyl 3-(4-sulfamoylphenyl)propanoate?
The canonical SMILES for 2-methylpentyl 3-(4-sulfamoylphenyl)propanoate is CCCC(C)COC(=O)CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-methylpentyl 3-(4-sulfamoylphenyl)propanoate?
The InChIKey is ITZTYGLEQQBAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-4-12(2)11-20-15(17)10-7-13-5-8-14(9-6-13)21(16,18)19/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H2,16,18,19).
What are the key properties of 2-methylpentyl 3-(4-sulfamoylphenyl)propanoate?
2-methylpentyl 3-(4-sulfamoylphenyl)propanoate has a molecular weight of 313.42 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 3-(4-sulfamoylphenyl)propanoate is sourced from PubChem (CID 103286166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).