(E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide

C32H32N2O5S2 — CID 10303891

IUPAC(E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
SMILESCC(C)(c1cc(-c2cccc(/C=C(/C(=O)NC3CC3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C32H32N2O5S2/c1-32(2,41(4,38)39)25-19-24-9-6-16-33-30(24)28(20-25)23-8-5-7-21(17-23)18-29(31(35)34-26-12-13-26)22-10-14-27(15-11-22)40(3,36)37/h5-11,14-20,26H,12-13H2,1-4H3,(H,34,35)/b29-18+
InChIKeyQLKQMKFLJGNHNM-RDRPBHBLSA-N
MW588.75 g/mol
LogP5.40
Rot. Bonds8

About (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide

(E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide (PubChem CID 10303891) has the molecular formula C32H32N2O5S2 and a molecular weight of 588.75 g/mol. Its IUPAC name is (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
PubChem CID10303891
Molecular FormulaC32H32N2O5S2
Molecular Weight588.75 g/mol
Exact Mass588.18
IUPAC Name(E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
SMILESCC(C)(c1cc(-c2cccc(/C=C(/C(=O)NC3CC3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C32H32N2O5S2/c1-32(2,41(4,38)39)25-19-24-9-6-16-33-30(24)28(20-25)23-8-5-7-21(17-23)18-29(31(35)34-26-12-13-26)22-10-14-27(15-11-22)40(3,36)37/h5-11,14-20,26H,12-13H2,1-4H3,(H,34,35)/b29-18+
InChIKeyQLKQMKFLJGNHNM-RDRPBHBLSA-N
XLogP5.40
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide (CID 10303891) is (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide is CC(C)(c1cc(-c2cccc(/C=C(/C(=O)NC3CC3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is QLKQMKFLJGNHNM-RDRPBHBLSA-N. The full InChI is InChI=1S/C32H32N2O5S2/c1-32(2,41(4,38)39)25-19-24-9-6-16-33-30(24)28(20-25)23-8-5-7-21(17-23)18-29(31(35)34-26-12-13-26)22-10-14-27(15-11-22)40(3,36)37/h5-11,14-20,26H,12-13H2,1-4H3,(H,34,35)/b29-18+.
What are the key properties of (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?
(E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 588.75 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 10303891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).