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

C31H36FN7O3S — CID 134507521

IUPAC2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C31H36FN7O3S/c1-20-17-21(2)29(36-25-8-11-37(12-9-25)26-7-6-24(32)18-23(26)19-33)22(3)28(20)31(40)39-15-13-38(14-16-39)30-27(43(34,41)42)5-4-10-35-30/h4-7,10,17-18,25,36H,8-9,11-16H2,1-3H3,(H2,34,41,42)
InChIKeyXOFVRHRJCRMHAL-UHFFFAOYSA-N
MW605.74 g/mol
LogP3.71
Rot. Bonds6

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

2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 134507521) has the molecular formula C31H36FN7O3S and a molecular weight of 605.74 g/mol. Its IUPAC name is 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
PubChem CID134507521
Molecular FormulaC31H36FN7O3S
Molecular Weight605.74 g/mol
Exact Mass605.26
IUPAC Name2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C31H36FN7O3S/c1-20-17-21(2)29(36-25-8-11-37(12-9-25)26-7-6-24(32)18-23(26)19-33)22(3)28(20)31(40)39-15-13-38(14-16-39)30-27(43(34,41)42)5-4-10-35-30/h4-7,10,17-18,25,36H,8-9,11-16H2,1-3H3,(H2,34,41,42)
InChIKeyXOFVRHRJCRMHAL-UHFFFAOYSA-N
XLogP3.71
TPSA135.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride
CID 134500463
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
2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane
CID 162195113
[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone
CID 139473848
2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 153041182
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
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-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 162015336
tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140869954
3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid
CID 134493185
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-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide;6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carboxylic acid;2-piperazin-1-ylpyridine-3-sulfonamide
CID 159842432

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-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]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide (CID 134507521) is 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-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]amino]-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]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1.
What is the InChIKey of 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
The InChIKey is XOFVRHRJCRMHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O3S/c1-20-17-21(2)29(36-25-8-11-37(12-9-25)26-7-6-24(32)18-23(26)19-33)22(3)28(20)31(40)39-15-13-38(14-16-39)30-27(43(34,41)42)5-4-10-35-30/h4-7,10,17-18,25,36H,8-9,11-16H2,1-3H3,(H2,34,41,42).
What are the key properties of 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 605.74 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 134507521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).