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

C32H36F2N6O3S — CID 155322685

IUPAC2-[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
SMILESC#C/C(F)=C(C(\C#N)=C/C)/N1CCC(Nc2cc(C(=O)N3CCN(c4cccc(F)c4S(N)(=O)=O)CC3)c(C)cc2C)CC1
InChIInChI=1S/C32H36F2N6O3S/c1-5-23(20-35)30(26(33)6-2)39-12-10-24(11-13-39)37-28-19-25(21(3)18-22(28)4)32(41)40-16-14-38(15-17-40)29-9-7-8-27(34)31(29)44(36,42)43/h2,5,7-9,18-19,24,37H,10-17H2,1,3-4H3,(H2,36,42,43)/b23-5-,30-26-
InChIKeyULKGBRXZJBJTEO-GIUBIZSRSA-N
MW622.74 g/mol
LogP4.21
Rot. Bonds7

About 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

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 (PubChem CID 155322685) has the molecular formula C32H36F2N6O3S and a molecular weight of 622.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155322685
Molecular FormulaC32H36F2N6O3S
Molecular Weight622.74 g/mol
Exact Mass622.25
IUPAC Name2-[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
SMILESC#C/C(F)=C(C(\C#N)=C/C)/N1CCC(Nc2cc(C(=O)N3CCN(c4cccc(F)c4S(N)(=O)=O)CC3)c(C)cc2C)CC1
InChIInChI=1S/C32H36F2N6O3S/c1-5-23(20-35)30(26(33)6-2)39-12-10-24(11-13-39)37-28-19-25(21(3)18-22(28)4)32(41)40-16-14-38(15-17-40)29-9-7-8-27(34)31(29)44(36,42)43/h2,5,7-9,18-19,24,37H,10-17H2,1,3-4H3,(H2,36,42,43)/b23-5-,30-26-
InChIKeyULKGBRXZJBJTEO-GIUBIZSRSA-N
XLogP4.21
TPSA122.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 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-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
CID 142349768
(E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile
CID 155322595
2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
CID 134489694
2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
CID 155322698
2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493260
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 155322629
(E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile
CID 155322545
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C/C(F)=C(C(\C#N)=C/C)/N1CCC(Nc2cc(C(=O)N3CCN(c4cccc(F)c4S(N)(=O)=O)CC3)c(C)cc2C)CC1.
What is the InChIKey of 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?
The InChIKey is ULKGBRXZJBJTEO-GIUBIZSRSA-N. The full InChI is InChI=1S/C32H36F2N6O3S/c1-5-23(20-35)30(26(33)6-2)39-12-10-24(11-13-39)37-28-19-25(21(3)18-22(28)4)32(41)40-16-14-38(15-17-40)29-9-7-8-27(34)31(29)44(36,42)43/h2,5,7-9,18-19,24,37H,10-17H2,1,3-4H3,(H2,36,42,43)/b23-5-,30-26-.
What are the key properties of 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?
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 has a molecular weight of 622.74 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155322685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).