4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide

C21H26N2O6S2 — CID 4843950

IUPAC4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C21H26N2O6S2/c1-2-30(26,27)18-11-12-20(24)19(15-18)22-21(25)16-7-9-17(10-8-16)31(28,29)23-13-5-3-4-6-14-23/h7-12,15,24H,2-6,13-14H2,1H3,(H,22,25)
InChIKeyHVAAQCNNTSDYJF-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.00
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide

4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide (PubChem CID 4843950) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
PubChem CID4843950
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C21H26N2O6S2/c1-2-30(26,27)18-11-12-20(24)19(15-18)22-21(25)16-7-9-17(10-8-16)31(28,29)23-13-5-3-4-6-14-23/h7-12,15,24H,2-6,13-14H2,1H3,(H,22,25)
InChIKeyHVAAQCNNTSDYJF-UHFFFAOYSA-N
XLogP3.00
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 27672653
4-(dimethylamino)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 31618431
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3,5-dimethoxybenzamide
CID 27672633
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-oxo-1H-pyridine-3-carboxamide
CID 27672665
4-pyrrolidin-1-ylsulfonyl-N-[2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]phenyl]benzamide
CID 4313341
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide
CID 27672558
4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide
CID 146091361
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
3,5-dichloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methoxybenzamide
CID 35978682
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonylbenzamide
CID 18284846
N-(4-ethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 26697285

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide (CID 4843950) is 4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide?
The InChIKey is HVAAQCNNTSDYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-2-30(26,27)18-11-12-20(24)19(15-18)22-21(25)16-7-9-17(10-8-16)31(28,29)23-13-5-3-4-6-14-23/h7-12,15,24H,2-6,13-14H2,1H3,(H,22,25).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide has a molecular weight of 466.58 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide is sourced from PubChem (CID 4843950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).