5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide

C20H25N3O4S — CID 28591138

IUPAC5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccncc1
InChIInChI=1S/C20H25N3O4S/c1-27-19-7-6-17(28(25,26)23-12-4-2-3-5-13-23)14-18(19)20(24)22-15-16-8-10-21-11-9-16/h6-11,14H,2-5,12-13,15H2,1H3,(H,22,24)
InChIKeyAKPQLEMCHPPXLP-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.58
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide

5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 28591138) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
PubChem CID28591138
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccncc1
InChIInChI=1S/C20H25N3O4S/c1-27-19-7-6-17(28(25,26)23-12-4-2-3-5-13-23)14-18(19)20(24)22-15-16-8-10-21-11-9-16/h6-11,14H,2-5,12-13,15H2,1H3,(H,22,24)
InChIKeyAKPQLEMCHPPXLP-UHFFFAOYSA-N
XLogP2.58
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92673076
2-methoxy-5-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25498860
2-methoxy-5-piperidin-1-ylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100588557
1-(3,4-dimethoxyphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 1088313
2-methoxy-N-propyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 27244612
2-methoxy-N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590884
1-(4-methoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 1093389
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119430959
2-methoxy-N-[(4-methylphenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591213
5-(azepan-1-ylsulfonyl)-N-[(2-ethoxyphenyl)methyl]-2-methoxybenzamide
CID 30380560
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119430958
5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide (CID 28591138) is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccncc1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is AKPQLEMCHPPXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-27-19-7-6-17(28(25,26)23-12-4-2-3-5-13-23)14-18(19)20(24)22-15-16-8-10-21-11-9-16/h6-11,14H,2-5,12-13,15H2,1H3,(H,22,24).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide?
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 403.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 28591138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).