3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

C21H24N2O5S — CID 1202069

IUPAC3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H24N2O5S/c24-21(22-17-8-9-19-20(15-17)28-13-12-27-19)16-6-5-7-18(14-16)29(25,26)23-10-3-1-2-4-11-23/h5-9,14-15H,1-4,10-13H2,(H,22,24)
InChIKeyLKEIKDXXEKXGBK-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.27
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (PubChem CID 1202069) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
PubChem CID1202069
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H24N2O5S/c24-21(22-17-8-9-19-20(15-17)28-13-12-27-19)16-6-5-7-18(14-16)29(25,26)23-10-3-1-2-4-11-23/h5-9,14-15H,1-4,10-13H2,(H,22,24)
InChIKeyLKEIKDXXEKXGBK-UHFFFAOYSA-N
XLogP3.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385878
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2704625
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 42991798
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
CID 28590362
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 92547331
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704617
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
3-(azepan-1-ylsulfonyl)-N-(4-carbamoylphenyl)benzamide
CID 4851259
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide
CID 4793590

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (CID 1202069) is 3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is O=C(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The InChIKey is LKEIKDXXEKXGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-21(22-17-8-9-19-20(15-17)28-13-12-27-19)16-6-5-7-18(14-16)29(25,26)23-10-3-1-2-4-11-23/h5-9,14-15H,1-4,10-13H2,(H,22,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide has a molecular weight of 416.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is sourced from PubChem (CID 1202069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).