5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide

C15H22N2O4S — CID 171134249

IUPAC5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(N)=O
InChIInChI=1S/C15H22N2O4S/c1-2-21-14-8-7-12(11-13(14)15(16)18)22(19,20)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3,(H2,16,18)
InChIKeyPTWJFYRYIFULLM-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.75
Rot. Bonds5

About 5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide

5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide (PubChem CID 171134249) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide
PubChem CID171134249
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(N)=O
InChIInChI=1S/C15H22N2O4S/c1-2-21-14-8-7-12(11-13(14)15(16)18)22(19,20)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3,(H2,16,18)
InChIKeyPTWJFYRYIFULLM-UHFFFAOYSA-N
XLogP1.75
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30328873
2-[(4,6-diamino-1,3,5-triazin-2-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 16601995
N-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]acetamide
CID 6458874
methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate
CID 7595375
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7595413
2-(2-anilino-2-oxoethoxy)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7595381
2-[(2-chloro-6-fluorophenyl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7802215
1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
CID 9266602
1-(3-ethoxy-4-fluorophenyl)sulfonylazepane
CID 935230
N'-amino-2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylbenzenecarboximidamide
CID 87274597
2-ethoxy-N'-hydroxy-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarboximidamide
CID 58596086
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethylbenzamide
CID 7761104

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide (CID 171134249) is 5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide is CCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(N)=O.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide?
The InChIKey is PTWJFYRYIFULLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-2-21-14-8-7-12(11-13(14)15(16)18)22(19,20)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3,(H2,16,18).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide?
5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide has a molecular weight of 326.42 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide is sourced from PubChem (CID 171134249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).