2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide

C31H33F3N6O3S — CID 134493172

IUPAC2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3S(N)(=O)=O)CC2)cc1NC1CCN(c2c(F)cc(F)cc2C#N)CC1
InChIInChI=1S/C31H33F3N6O3S/c1-19-14-20(2)27(37-23-6-8-39(9-7-23)29-21(18-35)15-22(32)16-26(29)34)17-24(19)31(41)40-12-10-38(11-13-40)28-5-3-4-25(33)30(28)44(36,42)43/h3-5,14-17,23,37H,6-13H2,1-2H3,(H2,36,42,43)
InChIKeyPUOJPKRLFKETBE-UHFFFAOYSA-N
MW626.71 g/mol
LogP4.28
Rot. Bonds6

About 2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide

2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide (PubChem CID 134493172) has the molecular formula C31H33F3N6O3S and a molecular weight of 626.71 g/mol. Its IUPAC name is 2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
PubChem CID134493172
Molecular FormulaC31H33F3N6O3S
Molecular Weight626.71 g/mol
Exact Mass626.23
IUPAC Name2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3S(N)(=O)=O)CC2)cc1NC1CCN(c2c(F)cc(F)cc2C#N)CC1
InChIInChI=1S/C31H33F3N6O3S/c1-19-14-20(2)27(37-23-6-8-39(9-7-23)29-21(18-35)15-22(32)16-26(29)34)17-24(19)31(41)40-12-10-38(11-13-40)28-5-3-4-25(33)30(28)44(36,42)43/h3-5,14-17,23,37H,6-13H2,1-2H3,(H2,36,42,43)
InChIKeyPUOJPKRLFKETBE-UHFFFAOYSA-N
XLogP4.28
TPSA122.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.71
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
CID 142349768
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]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 155322629
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493166
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
tert-butyl 4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazine-1-carboxylate
CID 134507608
2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
CID 134489694
2-[4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134507947
2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
CID 155322698
2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672
2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493336

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide?
The IUPAC name of 2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide (CID 134493172) is 2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide.
What is the SMILES notation for 2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide?
The canonical SMILES for 2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3S(N)(=O)=O)CC2)cc1NC1CCN(c2c(F)cc(F)cc2C#N)CC1.
What is the InChIKey of 2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide?
The InChIKey is PUOJPKRLFKETBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3S/c1-19-14-20(2)27(37-23-6-8-39(9-7-23)29-21(18-35)15-22(32)16-26(29)34)17-24(19)31(41)40-12-10-38(11-13-40)28-5-3-4-25(33)30(28)44(36,42)43/h3-5,14-17,23,37H,6-13H2,1-2H3,(H2,36,42,43).
What are the key properties of 2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide?
2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide has a molecular weight of 626.71 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide is sourced from PubChem (CID 134493172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).