4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile

C23H24FN3O4S — CID 11317045

IUPAC4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESCS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C23H24FN3O4S/c1-32(29,30)18-5-7-22(31-15-16-2-3-16)19(13-18)23(28)27-10-8-26(9-11-27)21-6-4-17(14-25)12-20(21)24/h4-7,12-13,16H,2-3,8-11,15H2,1H3
InChIKeyIOSCQMWDOQVSFE-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.85
Rot. Bonds6

About 4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile

4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 11317045) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID11317045
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Name4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESCS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C23H24FN3O4S/c1-32(29,30)18-5-7-22(31-15-16-2-3-16)19(13-18)23(28)27-10-8-26(9-11-27)21-6-4-17(14-25)12-20(21)24/h4-7,12-13,16H,2-3,8-11,15H2,1H3
InChIKeyIOSCQMWDOQVSFE-UHFFFAOYSA-N
XLogP2.85
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-Isopropoxy-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 44580386
3-Fluoro-4-[4-(2-isopropoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-benzonitrile
CID 11155030
(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11225426
4-[4-(2-Cyclohexyloxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
CID 11237095
3-Fluoro-4-[4-(2-isobutoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-benzonitrile
CID 11248146
4-[4-(2-Cyclopentyloxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
CID 11465585
1-(3-Fluoro-4-(4-(2-isopropoxy-5-(methylsulfonyl)benzoyl)piperazin-1-yl)phenyl)ethanone
CID 11488045
(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)phenyl)(4-(2-fluoro-4-(methylsulfonyl)phenyl)piperazin-1-yl)methanone
CID 44580514
1-(4-(4-(2-Sec-butoxy-5-(methylsulfonyl)benzoyl)piperazin-1-yl)-3-fluorophenyl)ethanone
CID 44580752
1-(4-(4-(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)benzoyl)piperazin-1-yl)-3-fluorophenyl)ethanone
CID 44580753
4-[4-(2-Cyclobutoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
CID 46839028
3-Fluoro-4-{4-[5-methanesulfonyl-2-(2,2,2-trifluoro-ethoxy)-benzoyl]-piperazin-1-yl}-benzonitrile
CID 46839029

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 11317045) is 4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile is CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1.
What is the InChIKey of 4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is IOSCQMWDOQVSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c1-32(29,30)18-5-7-22(31-15-16-2-3-16)19(13-18)23(28)27-10-8-26(9-11-27)21-6-4-17(14-25)12-20(21)24/h4-7,12-13,16H,2-3,8-11,15H2,1H3.
What are the key properties of 4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 457.53 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 11317045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).