4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile

C26H23BrN2O3S — CID 159138263

IUPAC4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2Br)cc1
InChIInChI=1S/C26H23BrN2O3S/c27-25-13-10-22(17-24(25)21-8-4-20(18-28)5-9-21)26(30)16-19-6-11-23(12-7-19)33(31,32)29-14-2-1-3-15-29/h4-13,17H,1-3,14-16H2
InChIKeyKHTRZUNPRWYLRV-UHFFFAOYSA-N
MW523.45 g/mol
LogP5.59
Rot. Bonds6

About 4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile

4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile (PubChem CID 159138263) has the molecular formula C26H23BrN2O3S and a molecular weight of 523.45 g/mol. Its IUPAC name is 4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile
PubChem CID159138263
Molecular FormulaC26H23BrN2O3S
Molecular Weight523.45 g/mol
Exact Mass522.06
IUPAC Name4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2Br)cc1
InChIInChI=1S/C26H23BrN2O3S/c27-25-13-10-22(17-24(25)21-8-4-20(18-28)5-9-21)26(30)16-19-6-11-23(12-7-19)33(31,32)29-14-2-1-3-15-29/h4-13,17H,1-3,14-16H2
InChIKeyKHTRZUNPRWYLRV-UHFFFAOYSA-N
XLogP5.59
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4009983
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 3930410
(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2679350
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
3-(4-cyanophenyl)-2-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 25124783
2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130980
3-cyano-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736275
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide
CID 108736551
(4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate
CID 26891996
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16598180

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile?
The IUPAC name of 4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile (CID 159138263) is 4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile?
The canonical SMILES for 4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile is N#Cc1ccc(-c2cc(C(=O)Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2Br)cc1.
What is the InChIKey of 4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile?
The InChIKey is KHTRZUNPRWYLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O3S/c27-25-13-10-22(17-24(25)21-8-4-20(18-28)5-9-21)26(30)16-19-6-11-23(12-7-19)33(31,32)29-14-2-1-3-15-29/h4-13,17H,1-3,14-16H2.
What are the key properties of 4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile?
4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile has a molecular weight of 523.45 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile is sourced from PubChem (CID 159138263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).