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

C33H36N2O5S2 — CID 10121561

IUPAC(E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
SMILESCC(C)(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C33H36N2O5S2/c1-32(2,3)35-31(36)29(23-13-15-27(16-14-23)41(6,37)38)19-22-10-8-11-24(18-22)28-21-26(33(4,5)42(7,39)40)20-25-12-9-17-34-30(25)28/h8-21H,1-7H3,(H,35,36)/b29-19+
InChIKeyIJKZCTSWKPQVLH-VUTHCHCSSA-N
MW604.79 g/mol
LogP6.04
Rot. Bonds7

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

(E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide (PubChem CID 10121561) has the molecular formula C33H36N2O5S2 and a molecular weight of 604.79 g/mol. Its IUPAC name is (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
PubChem CID10121561
Molecular FormulaC33H36N2O5S2
Molecular Weight604.79 g/mol
Exact Mass604.21
IUPAC Name(E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
SMILESCC(C)(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C33H36N2O5S2/c1-32(2,3)35-31(36)29(23-13-15-27(16-14-23)41(6,37)38)19-22-10-8-11-24(18-22)28-21-26(33(4,5)42(7,39)40)20-25-12-9-17-34-30(25)28/h8-21H,1-7H3,(H,35,36)/b29-19+
InChIKeyIJKZCTSWKPQVLH-VUTHCHCSSA-N
XLogP6.04
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 56.04
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-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide (CID 10121561) is (E)-N-tert-butyl-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-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide is CC(C)(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is IJKZCTSWKPQVLH-VUTHCHCSSA-N. The full InChI is InChI=1S/C33H36N2O5S2/c1-32(2,3)35-31(36)29(23-13-15-27(16-14-23)41(6,37)38)19-22-10-8-11-24(18-22)28-21-26(33(4,5)42(7,39)40)20-25-12-9-17-34-30(25)28/h8-21H,1-7H3,(H,35,36)/b29-19+.
What are the key properties of (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?
(E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 604.79 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 10121561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).