3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide

C19H18N2O5S — CID 18110210

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C19H18N2O5S/c1-2-9-20-19(22)14-5-3-6-15(12-14)21-27(23,24)16-7-8-17-18(13-16)26-11-4-10-25-17/h1,3,5-8,12-13,21H,4,9-11H2,(H,20,22)
InChIKeySUMALNLIFUFVET-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.01
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide (PubChem CID 18110210) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide
PubChem CID18110210
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C19H18N2O5S/c1-2-9-20-19(22)14-5-3-6-15(12-14)21-27(23,24)16-7-8-17-18(13-16)26-11-4-10-25-17/h1,3,5-8,12-13,21H,4,9-11H2,(H,20,22)
InChIKeySUMALNLIFUFVET-UHFFFAOYSA-N
XLogP2.01
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide 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

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide
CID 24549461
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-sulfamoylphenyl)benzamide
CID 4844447
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide
CID 24540654
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-fluorophenyl)benzamide
CID 29291056
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)benzamide
CID 24536389
N-(1H-benzimidazol-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 24539531
N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24544336
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24548619
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27761325
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide
CID 24543594
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methyl-2-pyridinyl)benzamide
CID 35033379

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide (CID 18110210) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide is C#CCNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide?
The InChIKey is SUMALNLIFUFVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-2-9-20-19(22)14-5-3-6-15(12-14)21-27(23,24)16-7-8-17-18(13-16)26-11-4-10-25-17/h1,3,5-8,12-13,21H,4,9-11H2,(H,20,22).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide has a molecular weight of 386.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide is sourced from PubChem (CID 18110210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).