3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide

C20H25N3O4S — CID 38533968

IUPAC3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
SMILESCOc1ncccc1CNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H25N3O4S/c1-27-20-17(9-7-11-21-20)15-22-19(24)16-8-6-10-18(14-16)28(25,26)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13,15H2,1H3,(H,22,24)
InChIKeyOSZIYZVBXLBKRH-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.58
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide (PubChem CID 38533968) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
PubChem CID38533968
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
SMILESCOc1ncccc1CNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H25N3O4S/c1-27-20-17(9-7-11-21-20)15-22-19(24)16-8-6-10-18(14-16)28(25,26)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13,15H2,1H3,(H,22,24)
InChIKeyOSZIYZVBXLBKRH-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

N-[(2-methoxy-3-pyridinyl)methyl]-2-piperidin-1-ylsulfonylbenzamide
CID 37484983
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 38534496
3-(diethylsulfamoyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 38533714
N-(pyridin-2-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8880625
3-[(2-fluorophenyl)sulfamoyl]-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 39248461
N-[(2-methoxy-3-pyridinyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30902248
N-[(2-ethoxy-4-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55707675
N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 37486420
3-[ethyl(phenyl)sulfamoyl]-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 37486403
3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide
CID 53285754
N-[2-(2-methoxyphenoxy)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43009482
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 55613196

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide (CID 38533968) is 3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide is COc1ncccc1CNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide?
The InChIKey is OSZIYZVBXLBKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-27-20-17(9-7-11-21-20)15-22-19(24)16-8-6-10-18(14-16)28(25,26)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13,15H2,1H3,(H,22,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]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 3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 38533968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).