3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide

C17H14ClNO5S — CID 71894493

IUPAC3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide
SMILESO=C(C=Cc1cccc(Cl)c1)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14ClNO5S/c18-13-3-1-2-12(10-13)4-7-17(20)19-25(21,22)14-5-6-15-16(11-14)24-9-8-23-15/h1-7,10-11H,8-9H2,(H,19,20)
InChIKeyILRORPMNEQDQGA-UHFFFAOYSA-N
MW379.82 g/mol
LogP2.63
Rot. Bonds4

About 3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide

3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide (PubChem CID 71894493) has the molecular formula C17H14ClNO5S and a molecular weight of 379.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide
PubChem CID71894493
Molecular FormulaC17H14ClNO5S
Molecular Weight379.82 g/mol
Exact Mass379.03
IUPAC Name3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide
SMILESO=C(C=Cc1cccc(Cl)c1)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14ClNO5S/c18-13-3-1-2-12(10-13)4-7-17(20)19-25(21,22)14-5-6-15-16(11-14)24-9-8-23-15/h1-7,10-11H,8-9H2,(H,19,20)
InChIKeyILRORPMNEQDQGA-UHFFFAOYSA-N
XLogP2.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide
CID 75363379
(E)-N-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide
CID 55362067
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide
CID 91942392
(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 55349221
3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide
CID 126802014
3-(3-chlorophenyl)-N-(3-fluoro-2-nitrophenyl)sulfonylprop-2-enamide
CID 91944057
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
(E)-3-(3-chlorophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 42994544
(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462966
(E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide
CID 75535485
(2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462964
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)benzamide
CID 75403568

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide?
The IUPAC name of 3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide (CID 71894493) is 3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide is O=C(C=Cc1cccc(Cl)c1)NS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide?
The InChIKey is ILRORPMNEQDQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO5S/c18-13-3-1-2-12(10-13)4-7-17(20)19-25(21,22)14-5-6-15-16(11-14)24-9-8-23-15/h1-7,10-11H,8-9H2,(H,19,20).
What are the key properties of 3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide?
3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide has a molecular weight of 379.82 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide is sourced from PubChem (CID 71894493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).