3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide

C16H21ClN2O4S — CID 110615275

IUPAC3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide
SMILESCC(Cc1ccc(Cl)cc1)C(=O)NCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClN2O4S/c1-11(8-12-2-4-13(17)5-3-12)16(21)18-9-15(20)19-14-6-7-24(22,23)10-14/h2-5,11,14H,6-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyGPSUXRKJVZEIBM-UHFFFAOYSA-N
MW372.87 g/mol
LogP0.94
Rot. Bonds6

About 3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide

3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide (PubChem CID 110615275) has the molecular formula C16H21ClN2O4S and a molecular weight of 372.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide
PubChem CID110615275
Molecular FormulaC16H21ClN2O4S
Molecular Weight372.87 g/mol
Exact Mass372.09
IUPAC Name3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide
SMILESCC(Cc1ccc(Cl)cc1)C(=O)NCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClN2O4S/c1-11(8-12-2-4-13(17)5-3-12)16(21)18-9-15(20)19-14-6-7-24(22,23)10-14/h2-5,11,14H,6-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyGPSUXRKJVZEIBM-UHFFFAOYSA-N
XLogP0.94
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-methyl-3-phenylpropanamide
CID 94934408
2-[[(1R)-1-(4-chlorophenyl)-2-methylpropyl]amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 51929396
(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
CID 45495943
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133279
3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109021800
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-(4-ethylphenyl)propanamide
CID 110600975
3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
CID 56725947
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)propanamide
CID 110296620
2-(N-acetyl-4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113171522
4-chloro-2-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 51957227
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 46559066

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide (CID 110615275) is 3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide is CC(Cc1ccc(Cl)cc1)C(=O)NCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide?
The InChIKey is GPSUXRKJVZEIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4S/c1-11(8-12-2-4-13(17)5-3-12)16(21)18-9-15(20)19-14-6-7-24(22,23)10-14/h2-5,11,14H,6-10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide?
3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide has a molecular weight of 372.87 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide is sourced from PubChem (CID 110615275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).