(3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide

C23H26N2O5S — CID 135311567

IUPAC(3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCOc1ccc(C2CCC2)c2c1[C@@H](C(=O)NS(=O)(=O)c1cccc3c1NCCC3)CO2
InChIInChI=1S/C23H26N2O5S/c1-29-18-11-10-16(14-5-2-6-14)22-20(18)17(13-30-22)23(26)25-31(27,28)19-9-3-7-15-8-4-12-24-21(15)19/h3,7,9-11,14,17,24H,2,4-6,8,12-13H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyILRPWSZVLILDQH-KRWDZBQOSA-N
MW442.54 g/mol
LogP3.30
Rot. Bonds5

About (3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide

(3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 135311567) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is (3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID135311567
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name(3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCOc1ccc(C2CCC2)c2c1[C@@H](C(=O)NS(=O)(=O)c1cccc3c1NCCC3)CO2
InChIInChI=1S/C23H26N2O5S/c1-29-18-11-10-16(14-5-2-6-14)22-20(18)17(13-30-22)23(26)25-31(27,28)19-9-3-7-15-8-4-12-24-21(15)19/h3,7,9-11,14,17,24H,2,4-6,8,12-13H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyILRPWSZVLILDQH-KRWDZBQOSA-N
XLogP3.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide (CID 135311567) is (3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide is COc1ccc(C2CCC2)c2c1[C@@H](C(=O)NS(=O)(=O)c1cccc3c1NCCC3)CO2.
What is the InChIKey of (3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is ILRPWSZVLILDQH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-29-18-11-10-16(14-5-2-6-14)22-20(18)17(13-30-22)23(26)25-31(27,28)19-9-3-7-15-8-4-12-24-21(15)19/h3,7,9-11,14,17,24H,2,4-6,8,12-13H2,1H3,(H,25,26)/t17-/m0/s1.
What are the key properties of (3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
(3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-cyclobutyl-4-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 135311567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).