4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide

C23H20N4O3S — CID 71062692

IUPAC4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
SMILESCN(c1ccccc1)c1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIInChI=1S/C23H20N4O3S/c1-27(17-6-4-3-5-7-17)22-19-13-10-16(14-20(19)25-26-21(22)23(24)28)15-8-11-18(12-9-15)31(2,29)30/h3-14H,1-2H3,(H2,24,28)
InChIKeyOPOXUEIAXKQIGW-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.57
Rot. Bonds5

About 4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide

4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide (PubChem CID 71062692) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
PubChem CID71062692
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
SMILESCN(c1ccccc1)c1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIInChI=1S/C23H20N4O3S/c1-27(17-6-4-3-5-7-17)22-19-13-10-16(14-20(19)25-26-21(22)23(24)28)15-8-11-18(12-9-15)31(2,29)30/h3-14H,1-2H3,(H2,24,28)
InChIKeyOPOXUEIAXKQIGW-UHFFFAOYSA-N
XLogP3.57
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide
CID 71519483
4-(N-methylanilino)cinnoline-3-carboxylic acid
CID 64622262
7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide
CID 71060999
4-(1-cyclopropylethylamino)-N-methyl-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
CID 78157786
4-(dimethylamino)-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile
CID 71579414
2-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 142718216
4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
CID 71060902
4-[[(1R)-1-phenylethyl]amino]-7-pyridin-4-ylcinnoline-3-carboxamide
CID 71061229
3-(4-methylsulfonylphenyl)pyrazine-2-carboxamide
CID 175401274
5-[4-(N-methylanilino)phenyl]-2H-triazole-4-carboxamide
CID 169402424
4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide
CID 118413318
4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
CID 71061412

Frequently Asked Questions

What is the IUPAC name of 4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
The IUPAC name of 4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide (CID 71062692) is 4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide.
What is the SMILES notation for 4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
The canonical SMILES for 4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide is CN(c1ccccc1)c1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12.
What is the InChIKey of 4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
The InChIKey is OPOXUEIAXKQIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-27(17-6-4-3-5-7-17)22-19-13-10-16(14-20(19)25-26-21(22)23(24)28)15-8-11-18(12-9-15)31(2,29)30/h3-14H,1-2H3,(H2,24,28).
What are the key properties of 4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide is sourced from PubChem (CID 71062692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).