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

C33H39FN6O3S — CID 157062133

IUPAC2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)c(C)c1CC1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C33H39FN6O3S/c1-21-16-22(2)31(33(41)40-15-14-39(20-23(40)3)32-30(44(36,42)43)6-5-11-37-32)24(4)28(21)17-25-9-12-38(13-10-25)29-8-7-27(34)18-26(29)19-35/h5-8,11,16,18,23,25H,9-10,12-15,17,20H2,1-4H3,(H2,36,42,43)/t23-/m0/s1
InChIKeyRYUFPJVVPOOBKA-QHCPKHFHSA-N
MW618.78 g/mol
LogP4.48
Rot. Bonds6

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

2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 157062133) has the molecular formula C33H39FN6O3S and a molecular weight of 618.78 g/mol. Its IUPAC name is 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
PubChem CID157062133
Molecular FormulaC33H39FN6O3S
Molecular Weight618.78 g/mol
Exact Mass618.28
IUPAC Name2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)c(C)c1CC1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C33H39FN6O3S/c1-21-16-22(2)31(33(41)40-15-14-39(20-23(40)3)32-30(44(36,42)43)6-5-11-37-32)24(4)28(21)17-25-9-12-38(13-10-25)29-8-7-27(34)18-26(29)19-35/h5-8,11,16,18,23,25H,9-10,12-15,17,20H2,1-4H3,(H2,36,42,43)/t23-/m0/s1
InChIKeyRYUFPJVVPOOBKA-QHCPKHFHSA-N
XLogP4.48
TPSA123.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.78
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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
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
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
4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
CID 23737451
N-{6-[4-(3,5-Dimethylbenzenesulfonyl)piperazin-1-YL]pyridin-3-YL}-4-fluorobenzamide
CID 46084509
N-(2-fluorophenyl)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 18135767

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide (CID 157062133) is 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)c(C)c1CC1CCN(c2ccc(F)cc2C#N)CC1.
What is the InChIKey of 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide?
The InChIKey is RYUFPJVVPOOBKA-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H39FN6O3S/c1-21-16-22(2)31(33(41)40-15-14-39(20-23(40)3)32-30(44(36,42)43)6-5-11-37-32)24(4)28(21)17-25-9-12-38(13-10-25)29-8-7-27(34)18-26(29)19-35/h5-8,11,16,18,23,25H,9-10,12-15,17,20H2,1-4H3,(H2,36,42,43)/t23-/m0/s1.
What are the key properties of 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide?
2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 618.78 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 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]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 157062133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).