4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide

C21H26N2O5S — CID 2526263

IUPAC4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)c1
InChIInChI=1S/C21H26N2O5S/c1-27-17-9-12-19(20(15-17)28-2)22-21(24)16-7-10-18(11-8-16)29(25,26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24)
InChIKeyGLVFBRDMOAJLNL-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.52
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide

4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide (PubChem CID 2526263) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide
PubChem CID2526263
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)c1
InChIInChI=1S/C21H26N2O5S/c1-27-17-9-12-19(20(15-17)28-2)22-21(24)16-7-10-18(11-8-16)29(25,26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24)
InChIKeyGLVFBRDMOAJLNL-UHFFFAOYSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide (CID 2526263) is 4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)c1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide?
The InChIKey is GLVFBRDMOAJLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-27-17-9-12-19(20(15-17)28-2)22-21(24)16-7-10-18(11-8-16)29(25,26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide has a molecular weight of 418.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(2,4-dimethoxyphenyl)benzamide is sourced from PubChem (CID 2526263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).