4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide

C28H26N4O5S — CID 69251791

IUPAC4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide
SMILESCc1cc(S(=O)(=O)c2cccc(C(=O)N(C)C)c2)c2ncc(C(N)=O)c(Nc3cccc4c3CCO4)c2c1
InChIInChI=1S/C28H26N4O5S/c1-16-12-20-25(31-22-8-5-9-23-19(22)10-11-37-23)21(27(29)33)15-30-26(20)24(13-16)38(35,36)18-7-4-6-17(14-18)28(34)32(2)3/h4-9,12-15H,10-11H2,1-3H3,(H2,29,33)(H,30,31)
InChIKeyKAXAAOOAFWJNLN-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.86
Rot. Bonds6

About 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide

4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide (PubChem CID 69251791) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide
PubChem CID69251791
Molecular FormulaC28H26N4O5S
Molecular Weight530.61 g/mol
Exact Mass530.16
IUPAC Name4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide
SMILESCc1cc(S(=O)(=O)c2cccc(C(=O)N(C)C)c2)c2ncc(C(N)=O)c(Nc3cccc4c3CCO4)c2c1
InChIInChI=1S/C28H26N4O5S/c1-16-12-20-25(31-22-8-5-9-23-19(22)10-11-37-23)21(27(29)33)15-30-26(20)24(13-16)38(35,36)18-7-4-6-17(14-18)28(34)32(2)3/h4-9,12-15H,10-11H2,1-3H3,(H2,29,33)(H,30,31)
InChIKeyKAXAAOOAFWJNLN-UHFFFAOYSA-N
XLogP3.86
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide (CID 69251791) is 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide is Cc1cc(S(=O)(=O)c2cccc(C(=O)N(C)C)c2)c2ncc(C(N)=O)c(Nc3cccc4c3CCO4)c2c1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide?
The InChIKey is KAXAAOOAFWJNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5S/c1-16-12-20-25(31-22-8-5-9-23-19(22)10-11-37-23)21(27(29)33)15-30-26(20)24(13-16)38(35,36)18-7-4-6-17(14-18)28(34)32(2)3/h4-9,12-15H,10-11H2,1-3H3,(H2,29,33)(H,30,31).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide?
4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide has a molecular weight of 530.61 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-[3-(dimethylcarbamoyl)phenyl]sulfonyl-6-methylquinoline-3-carboxamide is sourced from PubChem (CID 69251791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).