(E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide

C31H32N2O3S — CID 22083784

IUPAC(E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide
SMILESCC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H32N2O3S/c1-20(2)26-18-25-10-7-15-32-30(25)28(19-26)24-9-6-8-22(16-24)17-29(31(34)33-21(3)4)23-11-13-27(14-12-23)37(5,35)36/h6-21H,1-5H3,(H,33,34)/b29-17+
InChIKeyJCWCKXNSHPKKEK-STBIYBPSSA-N
MW512.68 g/mol
LogP6.49
Rot. Bonds7

About (E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide

(E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide (PubChem CID 22083784) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is (E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide
PubChem CID22083784
Molecular FormulaC31H32N2O3S
Molecular Weight512.68 g/mol
Exact Mass512.21
IUPAC Name(E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide
SMILESCC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H32N2O3S/c1-20(2)26-18-25-10-7-15-32-30(25)28(19-26)24-9-6-8-22(16-24)17-29(31(34)33-21(3)4)23-11-13-27(14-12-23)37(5,35)36/h6-21H,1-5H3,(H,33,34)/b29-17+
InChIKeyJCWCKXNSHPKKEK-STBIYBPSSA-N
XLogP6.49
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide (CID 22083784) is (E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide is CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide?
The InChIKey is JCWCKXNSHPKKEK-STBIYBPSSA-N. The full InChI is InChI=1S/C31H32N2O3S/c1-20(2)26-18-25-10-7-15-32-30(25)28(19-26)24-9-6-8-22(16-24)17-29(31(34)33-21(3)4)23-11-13-27(14-12-23)37(5,35)36/h6-21H,1-5H3,(H,33,34)/b29-17+.
What are the key properties of (E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide?
(E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide has a molecular weight of 512.68 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylsulfonylphenyl)-N-propan-2-yl-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 22083784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).