N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide

C16H22N2O5S — CID 102565917

IUPACN-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide
SMILESCCC(=O)N(CCNC(=O)c1ccccc1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C16H22N2O5S/c1-2-15(20)18(13-10-24(22,23)11-14(13)19)9-8-17-16(21)12-6-4-3-5-7-12/h3-7,13-14,19H,2,8-11H2,1H3,(H,17,21)
InChIKeyLLBQFZSMVPTOHE-UHFFFAOYSA-N
MW354.43 g/mol
LogP-0.19
Rot. Bonds6

About N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide

N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide (PubChem CID 102565917) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide
PubChem CID102565917
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC NameN-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide
SMILESCCC(=O)N(CCNC(=O)c1ccccc1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C16H22N2O5S/c1-2-15(20)18(13-10-24(22,23)11-14(13)19)9-8-17-16(21)12-6-4-3-5-7-12/h3-7,13-14,19H,2,8-11H2,1H3,(H,17,21)
InChIKeyLLBQFZSMVPTOHE-UHFFFAOYSA-N
XLogP-0.19
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 100825376
(3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol
CID 126846713
N-[4-[cyclopropylmethyl(propyl)amino]-4-oxobutyl]benzamide
CID 78794772
[2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid
CID 13159891
N-(2-aminoethyl)benzamide;ethane
CID 143976252
N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropanehydrazide
CID 99976614
N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylpropanehydrazide
CID 102566397
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
N-ethylbenzamide
CID 160772566
1-N,4-N-bis[2-(N-methylanilino)ethyl]benzene-1,4-dicarboxamide
CID 35617422
N-[2-[acetyl(propan-2-yl)amino]ethyl]benzamide
CID 113051974
N-[2-[butyl(methylsulfonyl)amino]ethyl]benzamide
CID 113065345

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide?
The IUPAC name of N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide (CID 102565917) is N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide.
What is the SMILES notation for N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide?
The canonical SMILES for N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide is CCC(=O)N(CCNC(=O)c1ccccc1)C1CS(=O)(=O)CC1O.
What is the InChIKey of N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide?
The InChIKey is LLBQFZSMVPTOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-2-15(20)18(13-10-24(22,23)11-14(13)19)9-8-17-16(21)12-6-4-3-5-7-12/h3-7,13-14,19H,2,8-11H2,1H3,(H,17,21).
What are the key properties of N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide?
N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide has a molecular weight of 354.43 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide is sourced from PubChem (CID 102565917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).