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

C21H20N2O5S3 — CID 43066833

IUPACN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide
SMILESO=C(CSc1cccs1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H20N2O5S3/c24-20(14-30-21-3-1-12-29-21)22-15-4-6-16(7-5-15)23-31(25,26)17-8-9-18-19(13-17)28-11-2-10-27-18/h1,3-9,12-13,23H,2,10-11,14H2,(H,22,24)
InChIKeyJBZRGQGVEOIUQU-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.44
Rot. Bonds7

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

N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide (PubChem CID 43066833) has the molecular formula C21H20N2O5S3 and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide
PubChem CID43066833
Molecular FormulaC21H20N2O5S3
Molecular Weight476.60 g/mol
Exact Mass476.05
IUPAC NameN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide
SMILESO=C(CSc1cccs1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H20N2O5S3/c24-20(14-30-21-3-1-12-29-21)22-15-4-6-16(7-5-15)23-31(25,26)17-8-9-18-19(13-17)28-11-2-10-27-18/h1,3-9,12-13,23H,2,10-11,14H2,(H,22,24)
InChIKeyJBZRGQGVEOIUQU-UHFFFAOYSA-N
XLogP4.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide with MolForge

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Related Compounds

3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
CID 25469711
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
CID 9330132
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22778473
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea
CID 8603795
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 55719246
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea
CID 8603787
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylsulfonylphenyl)acetamide
CID 42126270
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide (CID 43066833) is N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide is O=C(CSc1cccs1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide?
The InChIKey is JBZRGQGVEOIUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S3/c24-20(14-30-21-3-1-12-29-21)22-15-4-6-16(7-5-15)23-31(25,26)17-8-9-18-19(13-17)28-11-2-10-27-18/h1,3-9,12-13,23H,2,10-11,14H2,(H,22,24).
What are the key properties of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide?
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide has a molecular weight of 476.60 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide is sourced from PubChem (CID 43066833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).