6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide

C22H25N3O5S — CID 162643804

IUPAC6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide
SMILESCNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccccc1CCS(C)(=O)=O
InChIInChI=1S/C22H25N3O5S/c1-23-22(26)16-13-24-18-12-20(30-3)19(29-2)11-15(18)21(16)25-17-8-6-5-7-14(17)9-10-31(4,27)28/h5-8,11-13H,9-10H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyNZMCFAREIXJKAF-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.94
Rot. Bonds8

About 6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide

6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide (PubChem CID 162643804) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide
PubChem CID162643804
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide
SMILESCNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccccc1CCS(C)(=O)=O
InChIInChI=1S/C22H25N3O5S/c1-23-22(26)16-13-24-18-12-20(30-3)19(29-2)11-15(18)21(16)25-17-8-6-5-7-14(17)9-10-31(4,27)28/h5-8,11-13H,9-10H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyNZMCFAREIXJKAF-UHFFFAOYSA-N
XLogP2.94
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide?
The IUPAC name of 6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide (CID 162643804) is 6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide?
The canonical SMILES for 6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide is CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccccc1CCS(C)(=O)=O.
What is the InChIKey of 6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide?
The InChIKey is NZMCFAREIXJKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-23-22(26)16-13-24-18-12-20(30-3)19(29-2)11-15(18)21(16)25-17-8-6-5-7-14(17)9-10-31(4,27)28/h5-8,11-13H,9-10H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of 6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide?
6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide is sourced from PubChem (CID 162643804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).