(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate

C20H20N2O4S — CID 2679350

IUPAC(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C20H20N2O4S/c21-15-16-5-9-18(10-6-16)26-20(23)17-7-11-19(12-8-17)27(24,25)22-13-3-1-2-4-14-22/h5-12H,1-4,13-14H2
InChIKeyQEUSXEBJKXBUSZ-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.34
Rot. Bonds4

About (4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate

(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2679350) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID2679350
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C20H20N2O4S/c21-15-16-5-9-18(10-6-16)26-20(23)17-7-11-19(12-8-17)27(24,25)22-13-3-1-2-4-14-22/h5-12H,1-4,13-14H2
InChIKeyQEUSXEBJKXBUSZ-UHFFFAOYSA-N
XLogP3.34
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4009983
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
[4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 8867436
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-cyanobenzoate
CID 2431129
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 3930410
(3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 9097380
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17440794
2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130980
4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)oxy]benzonitrile
CID 24978821
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate (CID 2679350) is (4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate is N#Cc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is QEUSXEBJKXBUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c21-15-16-5-9-18(10-6-16)26-20(23)17-7-11-19(12-8-17)27(24,25)22-13-3-1-2-4-14-22/h5-12H,1-4,13-14H2.
What are the key properties of (4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate?
(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 384.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2679350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).