2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen

C32H41FN6O2S — CID 142349768

IUPAC2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
SMILES[H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1.[H][H].[H][H]
InChIInChI=1S/C32H37FN6O2S.2H2/c1-22-19-23(2)28(36-25-11-13-37(14-12-25)29-9-5-4-7-24(29)21-34)20-26(22)32(40)39-17-15-38(16-18-39)30-10-6-8-27(33)31(30)42(3,35)41;;/h4-10,19-20,25,35-36H,11-18H2,1-3H3;2*1H/t42-;;/m1../s1
InChIKeyGWYCJTGQRSUKNZ-YHZVPMRTSA-N
MW592.79 g/mol
LogP5.88
Rot. Bonds6

About 2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen

2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen (PubChem CID 142349768) has the molecular formula C32H41FN6O2S and a molecular weight of 592.79 g/mol. Its IUPAC name is 2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen.

Molecular Properties

Compound Name2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
PubChem CID142349768
Molecular FormulaC32H41FN6O2S
Molecular Weight592.79 g/mol
Exact Mass592.30
IUPAC Name2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
SMILES[H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1.[H][H].[H][H]
InChIInChI=1S/C32H37FN6O2S.2H2/c1-22-19-23(2)28(36-25-11-13-37(14-12-25)29-9-5-4-7-24(29)21-34)20-26(22)32(40)39-17-15-38(16-18-39)30-10-6-8-27(33)31(30)42(3,35)41;;/h4-10,19-20,25,35-36H,11-18H2,1-3H3;2*1H/t42-;;/m1../s1
InChIKeyGWYCJTGQRSUKNZ-YHZVPMRTSA-N
XLogP5.88
TPSA103.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen with MolForge

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Related Compounds

2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 134493172
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate;2-[4-[5-[4-[3-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 158525823
tert-butyl 4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazine-1-carboxylate
CID 134507608
2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672
2-[4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134507947
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493336
2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134493344
2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)
CID 159383403
2-[4-[5-[[1-[(3Z,5E)-5-cyano-3-fluorohepta-3,5-dien-1-yn-4-yl]piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 155322685
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493166

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen?
The IUPAC name of 2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen (CID 142349768) is 2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen.
What is the SMILES notation for 2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen?
The canonical SMILES for 2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen is [H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1.[H][H].[H][H].
What is the InChIKey of 2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen?
The InChIKey is GWYCJTGQRSUKNZ-YHZVPMRTSA-N. The full InChI is InChI=1S/C32H37FN6O2S.2H2/c1-22-19-23(2)28(36-25-11-13-37(14-12-25)29-9-5-4-7-24(29)21-34)20-26(22)32(40)39-17-15-38(16-18-39)30-10-6-8-27(33)31(30)42(3,35)41;;/h4-10,19-20,25,35-36H,11-18H2,1-3H3;2*1H/t42-;;/m1../s1.
What are the key properties of 2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen?
2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen has a molecular weight of 592.79 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen is sourced from PubChem (CID 142349768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).