ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate

C18H21NO4S — CID 43910627

IUPACethyl 3-[benzenesulfonyl(benzyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21NO4S/c1-2-23-18(20)13-14-19(15-16-9-5-3-6-10-16)24(21,22)17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3
InChIKeyJGBKDRVNTHMQBH-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.83
Rot. Bonds8

About ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate

ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate (PubChem CID 43910627) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzenesulfonyl(benzyl)amino]propanoate
PubChem CID43910627
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nameethyl 3-[benzenesulfonyl(benzyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21NO4S/c1-2-23-18(20)13-14-19(15-16-9-5-3-6-10-16)24(21,22)17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3
InChIKeyJGBKDRVNTHMQBH-UHFFFAOYSA-N
XLogP2.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610137
2-(N-benzyl-4-methylphenylsulfonamido)acetic acid
CID 294713
Ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate
CID 2766338
ethyl 2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610097
ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610101
ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610107
ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610127
ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 24086261
ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359184
ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359185
ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359187
ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359189

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate?
The IUPAC name of ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate (CID 43910627) is ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate?
The canonical SMILES for ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate?
The InChIKey is JGBKDRVNTHMQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-2-23-18(20)13-14-19(15-16-9-5-3-6-10-16)24(21,22)17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3.
What are the key properties of ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate?
ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate has a molecular weight of 347.44 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate is sourced from PubChem (CID 43910627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).