2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile

C22H21FN4O2S — CID 1451733

IUPAC2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
SMILESCc1cccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4F)CC3)nc12
InChIInChI=1S/C22H21FN4O2S/c1-16-6-4-7-17-14-18(15-24)22(25-21(16)17)26-10-5-11-27(13-12-26)30(28,29)20-9-3-2-8-19(20)23/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyXGNHPSGFPFUXCH-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.45
Rot. Bonds3

About 2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile

2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile (PubChem CID 1451733) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
PubChem CID1451733
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
SMILESCc1cccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4F)CC3)nc12
InChIInChI=1S/C22H21FN4O2S/c1-16-6-4-7-17-14-18(15-24)22(25-21(16)17)26-10-5-11-27(13-12-26)30(28,29)20-9-3-2-8-19(20)23/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyXGNHPSGFPFUXCH-UHFFFAOYSA-N
XLogP3.45
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-methyl-2-(4-oxopiperidin-1-yl)quinoline-3-carbonitrile
CID 82233252
1-(2,6-dimethylphenyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 5012297
2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
CID 1451824
2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile
CID 1451710
4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133465874
2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
CID 110348607
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 31012765
2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 24852838
2-(4-ethylpiperazin-1-yl)-7,8-dimethylquinoline-3-carbonitrile
CID 1454286
2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122334539
2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile
CID 110348609
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404288

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile?
The IUPAC name of 2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile (CID 1451733) is 2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile is Cc1cccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4F)CC3)nc12.
What is the InChIKey of 2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile?
The InChIKey is XGNHPSGFPFUXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-16-6-4-7-17-14-18(15-24)22(25-21(16)17)26-10-5-11-27(13-12-26)30(28,29)20-9-3-2-8-19(20)23/h2-4,6-9,14H,5,10-13H2,1H3.
What are the key properties of 2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile?
2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile has a molecular weight of 424.50 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile is sourced from PubChem (CID 1451733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).