4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

C22H19FN4O3S — CID 33277190

IUPAC4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H19FN4O3S/c1-15-20(12-17-4-5-18(23)13-21(17)25-15)22(28)26-8-10-27(11-9-26)31(29,30)19-6-2-16(14-24)3-7-19/h2-7,12-13H,8-11H2,1H3
InChIKeyDITYOMMZQYYFAV-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.70
Rot. Bonds3

About 4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 33277190) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID33277190
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H19FN4O3S/c1-15-20(12-17-4-5-18(23)13-21(17)25-15)22(28)26-8-10-27(11-9-26)31(29,30)19-6-2-16(14-24)3-7-19/h2-7,12-13H,8-11H2,1H3
InChIKeyDITYOMMZQYYFAV-UHFFFAOYSA-N
XLogP2.70
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 33277190) is 4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is DITYOMMZQYYFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-15-20(12-17-4-5-18(23)13-21(17)25-15)22(28)26-8-10-27(11-9-26)31(29,30)19-6-2-16(14-24)3-7-19/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 438.48 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 33277190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).