(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide

C32H31N3O3S — CID 10119563

IUPAC(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C32H31N3O3S/c1-21(2)35-31(36)29(23-11-13-27(14-12-23)39(5,37)38)17-22-8-6-9-24(16-22)28-19-26(32(3,4)20-33)18-25-10-7-15-34-30(25)28/h6-19,21H,1-5H3,(H,35,36)/b29-17+
InChIKeyDTJGUSJXWUZZHK-STBIYBPSSA-N
MW537.69 g/mol
LogP6.17
Rot. Bonds7

About (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide

(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 10119563) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide
PubChem CID10119563
Molecular FormulaC32H31N3O3S
Molecular Weight537.69 g/mol
Exact Mass537.21
IUPAC Name(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C32H31N3O3S/c1-21(2)35-31(36)29(23-11-13-27(14-12-23)39(5,37)38)17-22-8-6-9-24(16-22)28-19-26(32(3,4)20-33)18-25-10-7-15-34-30(25)28/h6-19,21H,1-5H3,(H,35,36)/b29-17+
InChIKeyDTJGUSJXWUZZHK-STBIYBPSSA-N
XLogP6.17
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)-N-isopropyl-2-(4-(methylsulfonyl)phenyl)acrylamide
CID 10119564
N-{3-[6-(Cyano-dimethyl-methyl)-quinolin-8-yl]-benzyl}-N-(4-methanesulfonyl-phenyl)-benzamide
CID 10128917
N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)cyclopropanecarboxamide
CID 10129145
1-((3-(6-(2-Cyanopropan-2-yl)quinolin-8-yl)phenyl)methyl)-3-isopropyl-1-(4-(methylsulfonyl)phenyl)urea
CID 10152836
4-fluoro-N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)benzamide
CID 10197046
(E)-N-isopropyl-2-(4-(methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)acrylamide
CID 10210579
1-((3-(6-(2-Cyanopropan-2-yl)quinolin-8-yl)phenyl)methyl)-1-(4-(methylsulfonyl)phenyl)-3-phenylurea
CID 10289848
3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)-N-(pyridin-4-yl)benzamide
CID 21865580
N-(4-(methylsulfonyl)phenyl)-3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)benzamide
CID 21865627
(E)-N-isopropyl-3-(3-(6-isopropylquinolin-8-yl)phenyl)-2-(4-(methylsulfonyl)phenyl)acrylamide
CID 22083784
3-(4-(Methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-one
CID 10120032
4,4-Dimethyl-2-(4-(methylsulfonyl)phenyl)-1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)pentan-3-one
CID 10145190

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide (CID 10119563) is (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is DTJGUSJXWUZZHK-STBIYBPSSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-21(2)35-31(36)29(23-11-13-27(14-12-23)39(5,37)38)17-22-8-6-9-24(16-22)28-19-26(32(3,4)20-33)18-25-10-7-15-34-30(25)28/h6-19,21H,1-5H3,(H,35,36)/b29-17+.
What are the key properties of (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide?
(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 537.69 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 10119563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).