4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile

C22H22N2O3S — CID 3930410

IUPAC4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(C=CC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C22H22N2O3S/c23-17-19-7-5-18(6-8-19)9-14-22(25)20-10-12-21(13-11-20)28(26,27)24-15-3-1-2-4-16-24/h5-14H,1-4,15-16H2
InChIKeyHMOGMKOZZANHIN-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.02
Rot. Bonds5

About 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile

4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 3930410) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID3930410
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(C=CC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C22H22N2O3S/c23-17-19-7-5-18(6-8-19)9-14-22(25)20-10-12-21(13-11-20)28(26,27)24-15-3-1-2-4-16-24/h5-14H,1-4,15-16H2
InChIKeyHMOGMKOZZANHIN-UHFFFAOYSA-N
XLogP4.02
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 5107196
(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7954637
4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
CID 71317688
2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid
CID 6166005
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2679350
(Z)-3-(4-hydroxyphenyl)-1-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
CID 93045973
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 4242357
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4009983

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile (CID 3930410) is 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccc(C=CC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is HMOGMKOZZANHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c23-17-19-7-5-18(6-8-19)9-14-22(25)20-10-12-21(13-11-20)28(26,27)24-15-3-1-2-4-16-24/h5-14H,1-4,15-16H2.
What are the key properties of 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile?
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 394.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 3930410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).