2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide

C21H25NO3S — CID 41073361

IUPAC2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
SMILESCCCN(C(=O)c1ccccc1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H25NO3S/c1-2-13-22(19-12-14-26(24,25)16-19)21(23)20-11-7-6-10-18(20)15-17-8-4-3-5-9-17/h3-11,19H,2,12-16H2,1H3/t19-/m1/s1
InChIKeyGUICZPAMJSQYRY-LJQANCHMSA-N
MW371.50 g/mol
LogP3.32
Rot. Bonds6

About 2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide

2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide (PubChem CID 41073361) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide.

Molecular Properties

Compound Name2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
PubChem CID41073361
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
SMILESCCCN(C(=O)c1ccccc1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H25NO3S/c1-2-13-22(19-12-14-26(24,25)16-19)21(23)20-11-7-6-10-18(20)15-17-8-4-3-5-9-17/h3-11,19H,2,12-16H2,1H3/t19-/m1/s1
InChIKeyGUICZPAMJSQYRY-LJQANCHMSA-N
XLogP3.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide
CID 167981858
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508
2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 112800265
4-(acetamidomethyl)-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 43030759
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-methylbenzamide
CID 40643491
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide
CID 78789212

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide?
The IUPAC name of 2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide (CID 41073361) is 2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide.
What is the SMILES notation for 2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide?
The canonical SMILES for 2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide is CCCN(C(=O)c1ccccc1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide?
The InChIKey is GUICZPAMJSQYRY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-2-13-22(19-12-14-26(24,25)16-19)21(23)20-11-7-6-10-18(20)15-17-8-4-3-5-9-17/h3-11,19H,2,12-16H2,1H3/t19-/m1/s1.
What are the key properties of 2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide?
2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide has a molecular weight of 371.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide is sourced from PubChem (CID 41073361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).