2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid

C18H19NO3S — CID 2361989

IUPAC2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCCN(Cc1ccccc1)C(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C18H19NO3S/c1-2-19(12-14-8-4-3-5-9-14)17(20)13-23-16-11-7-6-10-15(16)18(21)22/h3-11H,2,12-13H2,1H3,(H,21,22)
InChIKeyCHJMRBWCALZMMW-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.53
Rot. Bonds7

About 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid

2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 2361989) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID2361989
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCCN(Cc1ccccc1)C(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C18H19NO3S/c1-2-19(12-14-8-4-3-5-9-14)17(20)13-23-16-11-7-6-10-15(16)18(21)22/h3-11H,2,12-13H2,1H3,(H,21,22)
InChIKeyCHJMRBWCALZMMW-UHFFFAOYSA-N
XLogP3.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-ethyl-2-phenylsulfanylacetamide
CID 1122625
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-ethylacetamide
CID 60732754
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
N-benzyl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-ethylacetamide
CID 7810165
2-(2-aminoethylsulfanyl)-N-benzyl-N-ethylacetamide
CID 43249408
N,N-diethyl-2-(2-fluorophenyl)sulfanylacetamide
CID 60623990
N-benzyl-N-ethyl-2-[(5-methyl-2-pyridinyl)sulfanyl]acetamide
CID 134007805
N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide
CID 16533833
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 114233075
N'-benzyl-N'-ethyl-N-propan-2-ylpropanediamide
CID 108940808
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 16795753

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid (CID 2361989) is 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid is CCN(Cc1ccccc1)C(=O)CSc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is CHJMRBWCALZMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-2-19(12-14-8-4-3-5-9-14)17(20)13-23-16-11-7-6-10-15(16)18(21)22/h3-11H,2,12-13H2,1H3,(H,21,22).
What are the key properties of 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 329.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 2361989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).