4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide

C21H21N3O4S — CID 69254548

IUPAC4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide
SMILESCc1cc(S(C)(=O)=O)c2ncc(C(N)=O)c(Nc3cccc4c3CCCO4)c2c1
InChIInChI=1S/C21H21N3O4S/c1-12-9-14-19(24-16-6-3-7-17-13(16)5-4-8-28-17)15(21(22)25)11-23-20(14)18(10-12)29(2,26)27/h3,6-7,9-11H,4-5,8H2,1-2H3,(H2,22,25)(H,23,24)
InChIKeyIVBLWCLQKIWAEB-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.11
Rot. Bonds4

About 4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide

4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide (PubChem CID 69254548) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide
PubChem CID69254548
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide
SMILESCc1cc(S(C)(=O)=O)c2ncc(C(N)=O)c(Nc3cccc4c3CCCO4)c2c1
InChIInChI=1S/C21H21N3O4S/c1-12-9-14-19(24-16-6-3-7-17-13(16)5-4-8-28-17)15(21(22)25)11-23-20(14)18(10-12)29(2,26)27/h3,6-7,9-11H,4-5,8H2,1-2H3,(H2,22,25)(H,23,24)
InChIKeyIVBLWCLQKIWAEB-UHFFFAOYSA-N
XLogP3.11
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide (CID 69254548) is 4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide is Cc1cc(S(C)(=O)=O)c2ncc(C(N)=O)c(Nc3cccc4c3CCCO4)c2c1.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide?
The InChIKey is IVBLWCLQKIWAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-12-9-14-19(24-16-6-3-7-17-13(16)5-4-8-28-17)15(21(22)25)11-23-20(14)18(10-12)29(2,26)27/h3,6-7,9-11H,4-5,8H2,1-2H3,(H2,22,25)(H,23,24).
What are the key properties of 4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide?
4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-5-ylamino)-6-methyl-8-methylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 69254548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).