N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide

C32H40N2O7S — CID 142465116

IUPACN-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NS(=O)(=O)CCO)c3c(OCC4CC(C)(C)OC(C)(C)C4)ccc(C)c3n2)oc2c1CCC=C2
InChIInChI=1S/C32H40N2O7S/c1-19-11-12-26(39-18-21-16-31(3,4)41-32(5,6)17-21)27-23(30(36)34-42(37,38)14-13-35)15-24(33-28(19)27)29-20(2)22-9-7-8-10-25(22)40-29/h8,10-12,15,21,35H,7,9,13-14,16-18H2,1-6H3,(H,34,36)
InChIKeyCAHZDDHZFQANMY-UHFFFAOYSA-N
MW596.75 g/mol
LogP5.49
Rot. Bonds8

About N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide

N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide (PubChem CID 142465116) has the molecular formula C32H40N2O7S and a molecular weight of 596.75 g/mol. Its IUPAC name is N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide
PubChem CID142465116
Molecular FormulaC32H40N2O7S
Molecular Weight596.75 g/mol
Exact Mass596.26
IUPAC NameN-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NS(=O)(=O)CCO)c3c(OCC4CC(C)(C)OC(C)(C)C4)ccc(C)c3n2)oc2c1CCC=C2
InChIInChI=1S/C32H40N2O7S/c1-19-11-12-26(39-18-21-16-31(3,4)41-32(5,6)17-21)27-23(30(36)34-42(37,38)14-13-35)15-24(33-28(19)27)29-20(2)22-9-7-8-10-25(22)40-29/h8,10-12,15,21,35H,7,9,13-14,16-18H2,1-6H3,(H,34,36)
InChIKeyCAHZDDHZFQANMY-UHFFFAOYSA-N
XLogP5.49
TPSA127.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide?
The IUPAC name of N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide (CID 142465116) is N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide.
What is the SMILES notation for N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide?
The canonical SMILES for N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide is Cc1c(-c2cc(C(=O)NS(=O)(=O)CCO)c3c(OCC4CC(C)(C)OC(C)(C)C4)ccc(C)c3n2)oc2c1CCC=C2.
What is the InChIKey of N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide?
The InChIKey is CAHZDDHZFQANMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O7S/c1-19-11-12-26(39-18-21-16-31(3,4)41-32(5,6)17-21)27-23(30(36)34-42(37,38)14-13-35)15-24(33-28(19)27)29-20(2)22-9-7-8-10-25(22)40-29/h8,10-12,15,21,35H,7,9,13-14,16-18H2,1-6H3,(H,34,36).
What are the key properties of N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide?
N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide has a molecular weight of 596.75 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzofuran-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide is sourced from PubChem (CID 142465116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).