2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide

C24H22N2O5S2 — CID 42939238

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C24H22N2O5S2/c1-17(26-33(28,29)21-10-11-22-23(16-21)31-13-4-12-30-22)24(27)25-19-6-2-5-18(15-19)8-9-20-7-3-14-32-20/h2-3,5-7,10-11,14-17,26H,4,12-13H2,1H3,(H,25,27)
InChIKeyCVSVUBMKKLJWJG-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.61
Rot. Bonds5

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide (PubChem CID 42939238) has the molecular formula C24H22N2O5S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
PubChem CID42939238
Molecular FormulaC24H22N2O5S2
Molecular Weight482.58 g/mol
Exact Mass482.10
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C24H22N2O5S2/c1-17(26-33(28,29)21-10-11-22-23(16-21)31-13-4-12-30-22)24(27)25-19-6-2-5-18(15-19)8-9-20-7-3-14-32-20/h2-3,5-7,10-11,14-17,26H,4,12-13H2,1H3,(H,25,27)
InChIKeyCVSVUBMKKLJWJG-UHFFFAOYSA-N
XLogP3.61
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 55350091
(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 33025180
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
(2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 25477627
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid
CID 24662927
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
CID 119453171
N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30395696

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide (CID 42939238) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide is CC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(C#Cc2cccs2)c1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
The InChIKey is CVSVUBMKKLJWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S2/c1-17(26-33(28,29)21-10-11-22-23(16-21)31-13-4-12-30-22)24(27)25-19-6-2-5-18(15-19)8-9-20-7-3-14-32-20/h2-3,5-7,10-11,14-17,26H,4,12-13H2,1H3,(H,25,27).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide has a molecular weight of 482.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide is sourced from PubChem (CID 42939238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).