2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

C22H28N2O3S — CID 112800265

IUPAC2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)CN(Cc1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O3S/c1-2-14-24(21-13-15-28(26,27)18-21)22(25)17-23(20-11-7-4-8-12-20)16-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
InChIKeyYHSCXDDAJSQTQK-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.12
Rot. Bonds8

About 2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (PubChem CID 112800265) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
PubChem CID112800265
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)CN(Cc1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O3S/c1-2-14-24(21-13-15-28(26,27)18-21)22(25)17-23(20-11-7-4-8-12-20)16-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
InChIKeyYHSCXDDAJSQTQK-UHFFFAOYSA-N
XLogP3.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 42921575
2-[benzyl(propyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409905
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 78871349
2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 41073361
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
N-benzyl-2-[(4-chlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8540241
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3813491
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The IUPAC name of 2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (CID 112800265) is 2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.
What is the SMILES notation for 2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The canonical SMILES for 2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is CCCN(C(=O)CN(Cc1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The InChIKey is YHSCXDDAJSQTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-2-14-24(21-13-15-28(26,27)18-21)22(25)17-23(20-11-7-4-8-12-20)16-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3.
What are the key properties of 2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide has a molecular weight of 400.54 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is sourced from PubChem (CID 112800265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).