N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide

C34H28N2O5S — CID 166972707

IUPACN-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NS(=O)(=O)c3ccccc3)c3c(OC(C)c4ccccc4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C34H28N2O5S/c1-21-18-19-30(40-23(3)24-12-6-4-7-13-24)31-27(34(37)36-42(38,39)25-14-8-5-9-15-25)20-28(35-32(21)31)33-22(2)26-16-10-11-17-29(26)41-33/h4-20,23H,1-3H3,(H,36,37)
InChIKeyMCTUHTYCZVBFOR-UHFFFAOYSA-N
MW576.67 g/mol
LogP7.52
Rot. Bonds7

About N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide

N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide (PubChem CID 166972707) has the molecular formula C34H28N2O5S and a molecular weight of 576.67 g/mol. Its IUPAC name is N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide
PubChem CID166972707
Molecular FormulaC34H28N2O5S
Molecular Weight576.67 g/mol
Exact Mass576.17
IUPAC NameN-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NS(=O)(=O)c3ccccc3)c3c(OC(C)c4ccccc4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C34H28N2O5S/c1-21-18-19-30(40-23(3)24-12-6-4-7-13-24)31-27(34(37)36-42(38,39)25-14-8-5-9-15-25)20-28(35-32(21)31)33-22(2)26-16-10-11-17-29(26)41-33/h4-20,23H,1-3H3,(H,36,37)
InChIKeyMCTUHTYCZVBFOR-UHFFFAOYSA-N
XLogP7.52
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide (CID 166972707) is N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide is Cc1c(-c2cc(C(=O)NS(=O)(=O)c3ccccc3)c3c(OC(C)c4ccccc4)ccc(C)c3n2)oc2ccccc12.
What is the InChIKey of N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide?
The InChIKey is MCTUHTYCZVBFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O5S/c1-21-18-19-30(40-23(3)24-12-6-4-7-13-24)31-27(34(37)36-42(38,39)25-14-8-5-9-15-25)20-28(35-32(21)31)33-22(2)26-16-10-11-17-29(26)41-33/h4-20,23H,1-3H3,(H,36,37).
What are the key properties of N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide?
N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide has a molecular weight of 576.67 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide is sourced from PubChem (CID 166972707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).