[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone

C27H24N4O3S — CID 6176958

IUPAC[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H24N4O3S/c32-27(24-20-26(22-10-13-28-14-11-22)29-25-9-5-4-8-23(24)25)30-15-17-31(18-16-30)35(33,34)19-12-21-6-2-1-3-7-21/h1-14,19-20H,15-18H2/b19-12+
InChIKeyRIDZRZGVVQZGPD-XDHOZWIPSA-N
MW484.58 g/mol
LogP4.06
Rot. Bonds5

About [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone

[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone (PubChem CID 6176958) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
PubChem CID6176958
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H24N4O3S/c32-27(24-20-26(22-10-13-28-14-11-22)29-25-9-5-4-8-23(24)25)30-15-17-31(18-16-30)35(33,34)19-12-21-6-2-1-3-7-21/h1-14,19-20H,15-18H2/b19-12+
InChIKeyRIDZRZGVVQZGPD-XDHOZWIPSA-N
XLogP4.06
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone?
The IUPAC name of [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone (CID 6176958) is [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone.
What is the SMILES notation for [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone?
The canonical SMILES for [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone is O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone?
The InChIKey is RIDZRZGVVQZGPD-XDHOZWIPSA-N. The full InChI is InChI=1S/C27H24N4O3S/c32-27(24-20-26(22-10-13-28-14-11-22)29-25-9-5-4-8-23(24)25)30-15-17-31(18-16-30)35(33,34)19-12-21-6-2-1-3-7-21/h1-14,19-20H,15-18H2/b19-12+.
What are the key properties of [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone?
[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone has a molecular weight of 484.58 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone is sourced from PubChem (CID 6176958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).