2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile

C23H24F2N4O4S — CID 59793736

IUPAC2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C#N)c(F)c3F)CC2)c1
InChIInChI=1S/C23H24F2N4O4S/c1-34(31,32)17-3-5-19(28-10-12-33-13-11-28)18(14-17)23(30)29-8-6-27(7-9-29)20-4-2-16(15-26)21(24)22(20)25/h2-5,14H,6-13H2,1H3
InChIKeyBONOSBGHVCHXPT-UHFFFAOYSA-N
MW490.53 g/mol
LogP2.04
Rot. Bonds4

About 2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile

2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 59793736) has the molecular formula C23H24F2N4O4S and a molecular weight of 490.53 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
PubChem CID59793736
Molecular FormulaC23H24F2N4O4S
Molecular Weight490.53 g/mol
Exact Mass490.15
IUPAC Name2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C#N)c(F)c3F)CC2)c1
InChIInChI=1S/C23H24F2N4O4S/c1-34(31,32)17-3-5-19(28-10-12-33-13-11-28)18(14-17)23(30)29-8-6-27(7-9-29)20-4-2-16(15-26)21(24)22(20)25/h2-5,14H,6-13H2,1H3
InChIKeyBONOSBGHVCHXPT-UHFFFAOYSA-N
XLogP2.04
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile
CID 69292882
4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-2,3-difluorobenzonitrile
CID 69291151
2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11671119
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone
CID 11488879
4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 143289155
3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid
CID 149431802
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 11421212
3-[4-(3-fluoro-4-methylphenyl)piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 71163796
N,N-dimethyl-4-morpholin-4-yl-3-(piperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119400713
[4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
CID 143289185

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile (CID 59793736) is 2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C#N)c(F)c3F)CC2)c1.
What is the InChIKey of 2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is BONOSBGHVCHXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4S/c1-34(31,32)17-3-5-19(28-10-12-33-13-11-28)18(14-17)23(30)29-8-6-27(7-9-29)20-4-2-16(15-26)21(24)22(20)25/h2-5,14H,6-13H2,1H3.
What are the key properties of 2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile?
2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 490.53 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 59793736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).