2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile

C34H41FN6O2S — CID 134493344

IUPAC2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
SMILES[H]N=[S@@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4ccccc4C#N)CC3)c2C)[C@@H](C)C1
InChIInChI=1S/C34H41FN6O2S/c1-22-19-23(2)32(38-27-13-15-39(16-14-27)29-11-7-6-9-26(29)20-36)25(4)31(22)34(42)41-18-17-40(21-24(41)3)30-12-8-10-28(35)33(30)44(5,37)43/h6-12,19,24,27,37-38H,13-18,21H2,1-5H3/t24-,44-/m0/s1
InChIKeyXGVDCPHXMSHXNK-OECXDPMJSA-N
MW616.81 g/mol
LogP6.09
Rot. Bonds6

About 2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile

2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 134493344) has the molecular formula C34H41FN6O2S and a molecular weight of 616.81 g/mol. Its IUPAC name is 2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
PubChem CID134493344
Molecular FormulaC34H41FN6O2S
Molecular Weight616.81 g/mol
Exact Mass616.30
IUPAC Name2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
SMILES[H]N=[S@@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4ccccc4C#N)CC3)c2C)[C@@H](C)C1
InChIInChI=1S/C34H41FN6O2S/c1-22-19-23(2)32(38-27-13-15-39(16-14-27)29-11-7-6-9-26(29)20-36)25(4)31(22)34(42)41-18-17-40(21-24(41)3)30-12-8-10-28(35)33(30)44(5,37)43/h6-12,19,24,27,37-38H,13-18,21H2,1-5H3/t24-,44-/m0/s1
InChIKeyXGVDCPHXMSHXNK-OECXDPMJSA-N
XLogP6.09
TPSA103.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile (CID 134493344) is 2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile is [H]N=[S@@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4ccccc4C#N)CC3)c2C)[C@@H](C)C1.
What is the InChIKey of 2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile?
The InChIKey is XGVDCPHXMSHXNK-OECXDPMJSA-N. The full InChI is InChI=1S/C34H41FN6O2S/c1-22-19-23(2)32(38-27-13-15-39(16-14-27)29-11-7-6-9-26(29)20-36)25(4)31(22)34(42)41-18-17-40(21-24(41)3)30-12-8-10-28(35)33(30)44(5,37)43/h6-12,19,24,27,37-38H,13-18,21H2,1-5H3/t24-,44-/m0/s1.
What are the key properties of 2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile?
2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 616.81 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 134493344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).