3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide

C20H22N2O4S — CID 71028777

IUPAC3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H22N2O4S/c23-20(21-16-8-9-18-19(13-16)26-14-25-18)15-6-5-7-17(12-15)27(24)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11,14H2,(H,21,23)
InChIKeyDLYDKRKDTWLKGJ-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.57
Rot. Bonds4

About 3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide

3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide (PubChem CID 71028777) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide
PubChem CID71028777
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H22N2O4S/c23-20(21-16-8-9-18-19(13-16)26-14-25-18)15-6-5-7-17(12-15)27(24)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11,14H2,(H,21,23)
InChIKeyDLYDKRKDTWLKGJ-UHFFFAOYSA-N
XLogP3.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-3-piperidin-1-ylsulfinylbenzamide
CID 144581870
N-(1,3-benzodioxol-5-yl)-3-(2-methylpropanoylamino)benzamide
CID 649011
N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326380
N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326484
3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 1202069
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057628
1-N-(1,3-benzodioxol-5-yl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057439
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057769
N-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyridine-3-carboxamide
CID 46484817
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 71904754
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-difluorophenyl)benzene-1,3-dicarboxamide
CID 109057767

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide (CID 71028777) is 3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide is O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide?
The InChIKey is DLYDKRKDTWLKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-20(21-16-8-9-18-19(13-16)26-14-25-18)15-6-5-7-17(12-15)27(24)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11,14H2,(H,21,23).
What are the key properties of 3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide?
3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide has a molecular weight of 386.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide is sourced from PubChem (CID 71028777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).