3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide

C22H28N2O4S — CID 53285754

IUPAC3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide
SMILESCCOc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H28N2O4S/c1-2-28-20-12-10-18(11-13-20)17-23-22(25)19-8-7-9-21(16-19)29(26,27)24-14-5-3-4-6-15-24/h7-13,16H,2-6,14-15,17H2,1H3,(H,23,25)
InChIKeyTWLGIVSRDWQAJX-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.58
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide (PubChem CID 53285754) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide
PubChem CID53285754
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide
SMILESCCOc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H28N2O4S/c1-2-28-20-12-10-18(11-13-20)17-23-22(25)19-8-7-9-21(16-19)29(26,27)24-14-5-3-4-6-15-24/h7-13,16H,2-6,14-15,17H2,1H3,(H,23,25)
InChIKeyTWLGIVSRDWQAJX-UHFFFAOYSA-N
XLogP3.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide 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

N'-(4-ethoxybenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 27620051
N-[(2-ethoxy-4-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55707675
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746
3-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26446820
N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 53286046
3-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052335
N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 53285618
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
N-[(4-morpholin-4-ylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 50946109
4-ethoxy-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 17248719
N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 46477327
2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699653

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide (CID 53285754) is 3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide is CCOc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide?
The InChIKey is TWLGIVSRDWQAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-2-28-20-12-10-18(11-13-20)17-23-22(25)19-8-7-9-21(16-19)29(26,27)24-14-5-3-4-6-15-24/h7-13,16H,2-6,14-15,17H2,1H3,(H,23,25).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide has a molecular weight of 416.54 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 53285754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).