4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile

C22H25N3O3S — CID 110202221

IUPAC4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)CC2c2ccccc2)cc1
InChIInChI=1S/C22H25N3O3S/c23-17-18-10-12-20(13-11-18)29(27,28)25-15-7-2-1-6-14-24-22(26)16-21(25)19-8-4-3-5-9-19/h3-5,8-13,21H,1-2,6-7,14-16H2,(H,24,26)
InChIKeyALGMNUNFOHAPKB-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.37
Rot. Bonds3

About 4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile

4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile (PubChem CID 110202221) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile
PubChem CID110202221
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)CC2c2ccccc2)cc1
InChIInChI=1S/C22H25N3O3S/c23-17-18-10-12-20(13-11-18)29(27,28)25-15-7-2-1-6-14-24-22(26)16-21(25)19-8-4-3-5-9-19/h3-5,8-13,21H,1-2,6-7,14-16H2,(H,24,26)
InChIKeyALGMNUNFOHAPKB-UHFFFAOYSA-N
XLogP3.37
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile?
The IUPAC name of 4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile (CID 110202221) is 4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile?
The canonical SMILES for 4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)CC2c2ccccc2)cc1.
What is the InChIKey of 4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile?
The InChIKey is ALGMNUNFOHAPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c23-17-18-10-12-20(13-11-18)29(27,28)25-15-7-2-1-6-14-24-22(26)16-21(25)19-8-4-3-5-9-19/h3-5,8-13,21H,1-2,6-7,14-16H2,(H,24,26).
What are the key properties of 4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile?
4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile has a molecular weight of 411.53 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 110202221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).