3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C17H23ClN2O4S — CID 113119455

IUPAC3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(=O)N(CCC(=O)N(C)C1CCS(=O)(=O)C1)Cc1ccccc1Cl
InChIInChI=1S/C17H23ClN2O4S/c1-13(21)20(11-14-5-3-4-6-16(14)18)9-7-17(22)19(2)15-8-10-25(23,24)12-15/h3-6,15H,7-12H2,1-2H3
InChIKeyCPBAURJVBKWBRC-UHFFFAOYSA-N
MW386.90 g/mol
LogP1.72
Rot. Bonds6

About 3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 113119455) has the molecular formula C17H23ClN2O4S and a molecular weight of 386.90 g/mol. Its IUPAC name is 3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID113119455
Molecular FormulaC17H23ClN2O4S
Molecular Weight386.90 g/mol
Exact Mass386.11
IUPAC Name3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(=O)N(CCC(=O)N(C)C1CCS(=O)(=O)C1)Cc1ccccc1Cl
InChIInChI=1S/C17H23ClN2O4S/c1-13(21)20(11-14-5-3-4-6-16(14)18)9-7-17(22)19(2)15-8-10-25(23,24)12-15/h3-6,15H,7-12H2,1-2H3
InChIKeyCPBAURJVBKWBRC-UHFFFAOYSA-N
XLogP1.72
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113162563
3-(N-acetyl-2-ethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113125203
3-(N-acetyl-3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113127560
3-[acetyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113118032
3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113121253
3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113118428
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113121374
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4253001
3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110294969
3-(N-acetyl-3,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113135537
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 7741244

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 113119455) is 3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is CC(=O)N(CCC(=O)N(C)C1CCS(=O)(=O)C1)Cc1ccccc1Cl.
What is the InChIKey of 3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is CPBAURJVBKWBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4S/c1-13(21)20(11-14-5-3-4-6-16(14)18)9-7-17(22)19(2)15-8-10-25(23,24)12-15/h3-6,15H,7-12H2,1-2H3.
What are the key properties of 3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 386.90 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 113119455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).