2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide

C32H37FN6O3S — CID 158988863

IUPAC2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1CC1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C32H37FN6O3S/c1-21-17-22(2)30(32(40)39-15-13-38(14-16-39)31-29(43(35,41)42)5-4-10-36-31)23(3)27(21)18-24-8-11-37(12-9-24)28-7-6-26(33)19-25(28)20-34/h4-7,10,17,19,24H,8-9,11-16,18H2,1-3H3,(H2,35,41,42)
InChIKeyLVZNZXAQCBXGDU-UHFFFAOYSA-N
MW604.75 g/mol
LogP4.09
Rot. Bonds6

About 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide

2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 158988863) has the molecular formula C32H37FN6O3S and a molecular weight of 604.75 g/mol. Its IUPAC name is 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
PubChem CID158988863
Molecular FormulaC32H37FN6O3S
Molecular Weight604.75 g/mol
Exact Mass604.26
IUPAC Name2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1CC1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C32H37FN6O3S/c1-21-17-22(2)30(32(40)39-15-13-38(14-16-39)31-29(43(35,41)42)5-4-10-36-31)23(3)27(21)18-24-8-11-37(12-9-24)28-7-6-26(33)19-25(28)20-34/h4-7,10,17,19,24H,8-9,11-16,18H2,1-3H3,(H2,35,41,42)
InChIKeyLVZNZXAQCBXGDU-UHFFFAOYSA-N
XLogP4.09
TPSA123.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[6-[[1-(2-Cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134493268
N-(2-fluorophenyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 3266365
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 68288960
N-methyl-N-phenyl-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 2998879
4-fluoro-N-(2-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]benzamide
CID 3240312
N-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 3923182
N-(2-methylphenyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 5175765
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(3-methyl-2-pyridinyl)benzamide
CID 24818208
4-[1-[4-Methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile
CID 70872343
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 70872579
N-(2-ethylphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
CID 4558937
N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
CID 4094145

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide (CID 158988863) is 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1CC1CCN(c2ccc(F)cc2C#N)CC1.
What is the InChIKey of 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
The InChIKey is LVZNZXAQCBXGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O3S/c1-21-17-22(2)30(32(40)39-15-13-38(14-16-39)31-29(43(35,41)42)5-4-10-36-31)23(3)27(21)18-24-8-11-37(12-9-24)28-7-6-26(33)19-25(28)20-34/h4-7,10,17,19,24H,8-9,11-16,18H2,1-3H3,(H2,35,41,42).
What are the key properties of 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 604.75 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 158988863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).