benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate

C20H25NO4S — CID 97059231

IUPACbenzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate
SMILESCCc1ccc([C@@H](C)NS(=O)(=O)CCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H25NO4S/c1-3-17-9-11-19(12-10-17)16(2)21-26(23,24)14-13-20(22)25-15-18-7-5-4-6-8-18/h4-12,16,21H,3,13-15H2,1-2H3/t16-/m1/s1
InChIKeyGJEDFJXEQKXILS-MRXNPFEDSA-N
MW375.49 g/mol
LogP3.36
Rot. Bonds9

About benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate

benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate (PubChem CID 97059231) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate
PubChem CID97059231
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namebenzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate
SMILESCCc1ccc([C@@H](C)NS(=O)(=O)CCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H25NO4S/c1-3-17-9-11-19(12-10-17)16(2)21-26(23,24)14-13-20(22)25-15-18-7-5-4-6-8-18/h4-12,16,21H,3,13-15H2,1-2H3/t16-/m1/s1
InChIKeyGJEDFJXEQKXILS-MRXNPFEDSA-N
XLogP3.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate
CID 97086424
2-methoxy-N-(1-phenylethyl)ethanesulfonamide
CID 71683981
3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide
CID 56787518
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid
CID 103862426
3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid
CID 81350145
N-[(1S)-1-(4-ethylphenyl)ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 94616414
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
benzyl 3,4-dimethylhexanoate
CID 123356915
1-phenyl-N-[(1R)-1-(4-phenylphenyl)ethyl]methanesulfonamide
CID 26529706
3-phenyl-N-(1-phenylethyl)propane-1-sulfonamide
CID 110755445
N-[1-(4-ethylphenyl)ethyl]-2-phenylacetamide
CID 2854113

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate?
The IUPAC name of benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate (CID 97059231) is benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate.
What is the SMILES notation for benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate?
The canonical SMILES for benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate is CCc1ccc([C@@H](C)NS(=O)(=O)CCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate?
The InChIKey is GJEDFJXEQKXILS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-3-17-9-11-19(12-10-17)16(2)21-26(23,24)14-13-20(22)25-15-18-7-5-4-6-8-18/h4-12,16,21H,3,13-15H2,1-2H3/t16-/m1/s1.
What are the key properties of benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate?
benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate has a molecular weight of 375.49 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate is sourced from PubChem (CID 97059231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).