3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide

C21H26N2O5S — CID 9098514

IUPAC3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide
SMILESCOc1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C21H26N2O5S/c1-27-17-10-11-20(28-2)19(15-17)22-21(24)16-8-7-9-18(14-16)29(25,26)23-12-5-3-4-6-13-23/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,22,24)
InChIKeyLWPLENSFZSFVDV-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.52
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide

3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide (PubChem CID 9098514) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide
PubChem CID9098514
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide
SMILESCOc1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C21H26N2O5S/c1-27-17-10-11-20(28-2)19(15-17)22-21(24)16-8-7-9-18(14-16)29(25,26)23-12-5-3-4-6-13-23/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,22,24)
InChIKeyLWPLENSFZSFVDV-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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Related Compounds

N-(2-chloro-4-methoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 60597425
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(methylsulfamoyl)benzamide
CID 26848789
N-(4-chloro-2,5-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26620585
2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824490
2,5-dimethoxy-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 30862218
N-(3,4-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2682841
3-(dimethylamino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 7892910
methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate
CID 55883959
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
3-(benzenesulfonamido)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46771385
N-(2,5-dimethoxyphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059853
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide (CID 9098514) is 3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide is COc1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide?
The InChIKey is LWPLENSFZSFVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-27-17-10-11-20(28-2)19(15-17)22-21(24)16-8-7-9-18(14-16)29(25,26)23-12-5-3-4-6-13-23/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,22,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(2,5-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 3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide is sourced from PubChem (CID 9098514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).