6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide

C25H23N3O4S — CID 45485421

IUPAC6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide
SMILESCc1coc2c1C(Nc1c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccccc4)cc13)CCC2
InChIInChI=1S/C25H23N3O4S/c1-15-14-32-22-9-5-8-21(23(15)22)28-24-18-12-17(33(30,31)16-6-3-2-4-7-16)10-11-20(18)27-13-19(24)25(26)29/h2-4,6-7,10-14,21H,5,8-9H2,1H3,(H2,26,29)(H,27,28)
InChIKeyWAKRKTFHBVTZPF-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.56
Rot. Bonds5

About 6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide

6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide (PubChem CID 45485421) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide.

Molecular Properties

Compound Name6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide
PubChem CID45485421
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide
SMILESCc1coc2c1C(Nc1c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccccc4)cc13)CCC2
InChIInChI=1S/C25H23N3O4S/c1-15-14-32-22-9-5-8-21(23(15)22)28-24-18-12-17(33(30,31)16-6-3-2-4-7-16)10-11-20(18)27-13-19(24)25(26)29/h2-4,6-7,10-14,21H,5,8-9H2,1H3,(H2,26,29)(H,27,28)
InChIKeyWAKRKTFHBVTZPF-UHFFFAOYSA-N
XLogP4.56
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide?
The IUPAC name of 6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide (CID 45485421) is 6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide.
What is the SMILES notation for 6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide?
The canonical SMILES for 6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide is Cc1coc2c1C(Nc1c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccccc4)cc13)CCC2.
What is the InChIKey of 6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide?
The InChIKey is WAKRKTFHBVTZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-15-14-32-22-9-5-8-21(23(15)22)28-24-18-12-17(33(30,31)16-6-3-2-4-7-16)10-11-20(18)27-13-19(24)25(26)29/h2-4,6-7,10-14,21H,5,8-9H2,1H3,(H2,26,29)(H,27,28).
What are the key properties of 6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide?
6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-4-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]quinoline-3-carboxamide is sourced from PubChem (CID 45485421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).