(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

C23H26N2O5S — CID 26892017

IUPAC(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
SMILESCOc1cc(C#N)ccc1OC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H26N2O5S/c1-29-22-16-19(17-24)8-12-21(22)30-23(26)13-9-18-6-10-20(11-7-18)31(27,28)25-14-4-2-3-5-15-25/h6-8,10-12,16H,2-5,9,13-15H2,1H3
InChIKeyCBJIWCRIMBLAOL-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.67
Rot. Bonds7

About (4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate (PubChem CID 26892017) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
PubChem CID26892017
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
SMILESCOc1cc(C#N)ccc1OC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H26N2O5S/c1-29-22-16-19(17-24)8-12-21(22)30-23(26)13-9-18-6-10-20(11-7-18)31(27,28)25-14-4-2-3-5-15-25/h6-8,10-12,16H,2-5,9,13-15H2,1H3
InChIKeyCBJIWCRIMBLAOL-UHFFFAOYSA-N
XLogP3.67
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate
CID 26891996
(4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55340942
2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130980
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315367
(4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 26891983
(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 18283365
4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 35737228
(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 8789866
(2-methoxyphenyl) 3-(4-cyanophenyl)propanoate
CID 41484194
3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile
CID 55759796
(4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7936821
(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 8799792

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate (CID 26892017) is (4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate is COc1cc(C#N)ccc1OC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The InChIKey is CBJIWCRIMBLAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-29-22-16-19(17-24)8-12-21(22)30-23(26)13-9-18-6-10-20(11-7-18)31(27,28)25-14-4-2-3-5-15-25/h6-8,10-12,16H,2-5,9,13-15H2,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate has a molecular weight of 442.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 26892017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).