2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide

C23H24N2O5S2 — CID 24683564

IUPAC2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide
SMILESCN(CC(=O)NC(c1ccccc1)c1cccs1)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H24N2O5S2/c1-25(32(27,28)18-10-11-19-20(15-18)30-13-6-12-29-19)16-22(26)24-23(21-9-5-14-31-21)17-7-3-2-4-8-17/h2-5,7-11,14-15,23H,6,12-13,16H2,1H3,(H,24,26)
InChIKeyYKSXTFWCJUXMCS-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.44
Rot. Bonds7

About 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 24683564) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID24683564
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide
SMILESCN(CC(=O)NC(c1ccccc1)c1cccs1)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H24N2O5S2/c1-25(32(27,28)18-10-11-19-20(15-18)30-13-6-12-29-19)16-22(26)24-23(21-9-5-14-31-21)17-7-3-2-4-8-17/h2-5,7-11,14-15,23H,6,12-13,16H2,1H3,(H,24,26)
InChIKeyYKSXTFWCJUXMCS-UHFFFAOYSA-N
XLogP3.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 43046506
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8924830
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-methoxyacetamide
CID 30797016
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 24650475
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 34061466
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
CID 43022566
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 24651476
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 17477970
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(4-ethylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46579996
2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8693276
N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 24650458

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide (CID 24683564) is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide is CN(CC(=O)NC(c1ccccc1)c1cccs1)S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is YKSXTFWCJUXMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-25(32(27,28)18-10-11-19-20(15-18)30-13-6-12-29-19)16-22(26)24-23(21-9-5-14-31-21)17-7-3-2-4-8-17/h2-5,7-11,14-15,23H,6,12-13,16H2,1H3,(H,24,26).
What are the key properties of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide?
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 472.59 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 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-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 24683564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).