4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide

C21H22N4O3S — CID 118413318

IUPAC4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide
SMILESCC(Nc1c(C(N)=O)nnc2cc(-c3ccccc3S(C)(=O)=O)ccc12)C1CC1
InChIInChI=1S/C21H22N4O3S/c1-12(13-7-8-13)23-19-16-10-9-14(11-17(16)24-25-20(19)21(22)26)15-5-3-4-6-18(15)29(2,27)28/h3-6,9-13H,7-8H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeyMAJRAHUNBPJOMG-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.01
Rot. Bonds6

About 4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide

4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide (PubChem CID 118413318) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide
PubChem CID118413318
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide
SMILESCC(Nc1c(C(N)=O)nnc2cc(-c3ccccc3S(C)(=O)=O)ccc12)C1CC1
InChIInChI=1S/C21H22N4O3S/c1-12(13-7-8-13)23-19-16-10-9-14(11-17(16)24-25-20(19)21(22)26)15-5-3-4-6-18(15)29(2,27)28/h3-6,9-13H,7-8H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeyMAJRAHUNBPJOMG-UHFFFAOYSA-N
XLogP3.01
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-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-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide?
The IUPAC name of 4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide (CID 118413318) is 4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide.
What is the SMILES notation for 4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide?
The canonical SMILES for 4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide is CC(Nc1c(C(N)=O)nnc2cc(-c3ccccc3S(C)(=O)=O)ccc12)C1CC1.
What is the InChIKey of 4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide?
The InChIKey is MAJRAHUNBPJOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-12(13-7-8-13)23-19-16-10-9-14(11-17(16)24-25-20(19)21(22)26)15-5-3-4-6-18(15)29(2,27)28/h3-6,9-13H,7-8H2,1-2H3,(H2,22,26)(H,23,24).
What are the key properties of 4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide?
4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide is sourced from PubChem (CID 118413318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).