2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide

C20H21ClN2O5S — CID 47018357

IUPAC2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
SMILESO=C(CNc1cc2c(cc1Cl)OCCO2)N(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H21ClN2O5S/c21-16-10-18-19(28-8-7-27-18)11-17(16)22-12-20(24)23(14-4-2-1-3-5-14)15-6-9-29(25,26)13-15/h1-5,10-11,15,22H,6-9,12-13H2
InChIKeyLGXQEHAUDKDIAJ-UHFFFAOYSA-N
MW436.92 g/mol
LogP2.74
Rot. Bonds5

About 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide

2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide (PubChem CID 47018357) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
PubChem CID47018357
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
SMILESO=C(CNc1cc2c(cc1Cl)OCCO2)N(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H21ClN2O5S/c21-16-10-18-19(28-8-7-27-18)11-17(16)22-12-20(24)23(14-4-2-1-3-5-14)15-6-9-29(25,26)13-15/h1-5,10-11,15,22H,6-9,12-13H2
InChIKeyLGXQEHAUDKDIAJ-UHFFFAOYSA-N
XLogP2.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 39975418
2-(3-acetylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 25355616
2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 24614734
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide
CID 24614716
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide
CID 45354865
2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7503891
2-[4-(diethylsulfamoyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 24614670
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7816188
2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7818841
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 78638364
2-(3-chloro-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7751035
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 17479081

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide?
The IUPAC name of 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide (CID 47018357) is 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide.
What is the SMILES notation for 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide?
The canonical SMILES for 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide is O=C(CNc1cc2c(cc1Cl)OCCO2)N(c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide?
The InChIKey is LGXQEHAUDKDIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c21-16-10-18-19(28-8-7-27-18)11-17(16)22-12-20(24)23(14-4-2-1-3-5-14)15-6-9-29(25,26)13-15/h1-5,10-11,15,22H,6-9,12-13H2.
What are the key properties of 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide?
2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide has a molecular weight of 436.92 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide is sourced from PubChem (CID 47018357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).