2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide

C33H38F2N6O3S — CID 134493178

IUPAC2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3S(N)(=O)=O)C[C@@H]2C)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C33H38F2N6O3S/c1-20-16-21(2)31(38-26-10-12-39(13-11-26)28-9-8-25(34)17-24(28)18-36)23(4)30(20)33(42)41-15-14-40(19-22(41)3)29-7-5-6-27(35)32(29)45(37,43)44/h5-9,16-17,22,26,38H,10-15,19H2,1-4H3,(H2,37,43,44)/t22-/m0/s1
InChIKeyNOJKFWPCERRFMT-QFIPXVFZSA-N
MW636.77 g/mol
LogP4.84
Rot. Bonds6

About 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide

2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide (PubChem CID 134493178) has the molecular formula C33H38F2N6O3S and a molecular weight of 636.77 g/mol. Its IUPAC name is 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
PubChem CID134493178
Molecular FormulaC33H38F2N6O3S
Molecular Weight636.77 g/mol
Exact Mass636.27
IUPAC Name2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3S(N)(=O)=O)C[C@@H]2C)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C33H38F2N6O3S/c1-20-16-21(2)31(38-26-10-12-39(13-11-26)28-9-8-25(34)17-24(28)18-36)23(4)30(20)33(42)41-15-14-40(19-22(41)3)29-7-5-6-27(35)32(29)45(37,43)44/h5-9,16-17,22,26,38H,10-15,19H2,1-4H3,(H2,37,43,44)/t22-/m0/s1
InChIKeyNOJKFWPCERRFMT-QFIPXVFZSA-N
XLogP4.84
TPSA122.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.77
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide with MolForge

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Related Compounds

5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134507619
2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134493344
tert-butyl N-[[2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 134507658
2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
CID 158894788
2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134507521
3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride
CID 134500463
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 155322629
2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 134493172
2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
CID 155322647
2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone
CID 159720293
2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134499871
2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
CID 142349768

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide?
The IUPAC name of 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide (CID 134493178) is 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide.
What is the SMILES notation for 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide?
The canonical SMILES for 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3S(N)(=O)=O)C[C@@H]2C)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1.
What is the InChIKey of 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide?
The InChIKey is NOJKFWPCERRFMT-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H38F2N6O3S/c1-20-16-21(2)31(38-26-10-12-39(13-11-26)28-9-8-25(34)17-24(28)18-36)23(4)30(20)33(42)41-15-14-40(19-22(41)3)29-7-5-6-27(35)32(29)45(37,43)44/h5-9,16-17,22,26,38H,10-15,19H2,1-4H3,(H2,37,43,44)/t22-/m0/s1.
What are the key properties of 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide?
2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide has a molecular weight of 636.77 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide is sourced from PubChem (CID 134493178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).