3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide

C23H26FN5O3S — CID 11465586

IUPAC3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C23H26FN5O3S/c1-26-33(31,32)18-5-7-21(27-8-2-3-9-27)19(15-18)23(30)29-12-10-28(11-13-29)22-6-4-17(16-25)14-20(22)24/h4-7,14-15,26H,2-3,8-13H2,1H3
InChIKeyUEQCAKRAUIMWCY-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.17
Rot. Bonds5

About 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide

3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 11465586) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID11465586
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Name3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C23H26FN5O3S/c1-26-33(31,32)18-5-7-21(27-8-2-3-9-27)19(15-18)23(30)29-12-10-28(11-13-29)22-6-4-17(16-25)14-20(22)24/h4-7,14-15,26H,2-3,8-13H2,1H3
InChIKeyUEQCAKRAUIMWCY-UHFFFAOYSA-N
XLogP2.17
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-N-methyl-4-piperidin-1-ylbenzenesulfonamide
CID 11442725
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-4-(2-methoxyethoxy)-N-methylbenzenesulfonamide
CID 69291962
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 69038374
4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55721017
3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 11421212
3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide
CID 91606916
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 69292837
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
3-[4-(3-fluoro-4-methylphenyl)piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 71163796

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide (CID 11465586) is 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1.
What is the InChIKey of 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is UEQCAKRAUIMWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-26-33(31,32)18-5-7-21(27-8-2-3-9-27)19(15-18)23(30)29-12-10-28(11-13-29)22-6-4-17(16-25)14-20(22)24/h4-7,14-15,26H,2-3,8-13H2,1H3.
What are the key properties of 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide?
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide has a molecular weight of 471.56 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 11465586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).