6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide

C26H24N4O5S — CID 45485435

IUPAC6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1
InChIInChI=1S/C26H24N4O5S/c1-30(2)26(32)16-6-4-9-19(12-16)36(33,34)20-10-11-23-21(14-20)24(22(15-28-23)25(27)31)29-17-7-5-8-18(13-17)35-3/h4-15H,1-3H3,(H2,27,31)(H,28,29)
InChIKeyUVEIPDKLUPFRKU-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.62
Rot. Bonds7

About 6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide

6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide (PubChem CID 45485435) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is 6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide.

Molecular Properties

Compound Name6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide
PubChem CID45485435
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC Name6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1
InChIInChI=1S/C26H24N4O5S/c1-30(2)26(32)16-6-4-9-19(12-16)36(33,34)20-10-11-23-21(14-20)24(22(15-28-23)25(27)31)29-17-7-5-8-18(13-17)35-3/h4-15H,1-3H3,(H2,27,31)(H,28,29)
InChIKeyUVEIPDKLUPFRKU-UHFFFAOYSA-N
XLogP3.62
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide?
The IUPAC name of 6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide (CID 45485435) is 6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide.
What is the SMILES notation for 6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide?
The canonical SMILES for 6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1.
What is the InChIKey of 6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide?
The InChIKey is UVEIPDKLUPFRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-30(2)26(32)16-6-4-9-19(12-16)36(33,34)20-10-11-23-21(14-20)24(22(15-28-23)25(27)31)29-17-7-5-8-18(13-17)35-3/h4-15H,1-3H3,(H2,27,31)(H,28,29).
What are the key properties of 6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide?
6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide is sourced from PubChem (CID 45485435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).