3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

C13H16Cl2N2O3S — CID 109026419

IUPAC3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCNc1cccc(Cl)c1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16Cl2N2O3S/c14-10-2-1-3-11(13(10)15)16-6-4-12(18)17-9-5-7-21(19,20)8-9/h1-3,9,16H,4-8H2,(H,17,18)
InChIKeyHUIMQBBMHYBGHH-UHFFFAOYSA-N
MW351.26 g/mol
LogP2.10
Rot. Bonds5

About 3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 109026419) has the molecular formula C13H16Cl2N2O3S and a molecular weight of 351.26 g/mol. Its IUPAC name is 3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID109026419
Molecular FormulaC13H16Cl2N2O3S
Molecular Weight351.26 g/mol
Exact Mass350.03
IUPAC Name3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCNc1cccc(Cl)c1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16Cl2N2O3S/c14-10-2-1-3-11(13(10)15)16-6-4-12(18)17-9-5-7-21(19,20)8-9/h1-3,9,16H,4-8H2,(H,17,18)
InChIKeyHUIMQBBMHYBGHH-UHFFFAOYSA-N
XLogP2.10
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 110706193
3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026349
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 17471003
1-N-(2,3-dichlorophenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138264
3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026399
3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51726457
methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026383
3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109021800
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
N-(2,3-dichlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191468
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 109026419) is 3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is O=C(CCNc1cccc(Cl)c1Cl)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is HUIMQBBMHYBGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3S/c14-10-2-1-3-11(13(10)15)16-6-4-12(18)17-9-5-7-21(19,20)8-9/h1-3,9,16H,4-8H2,(H,17,18).
What are the key properties of 3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 351.26 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 109026419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).