N-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide

C20H22N4O3S — CID 71060772

IUPACN-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide
SMILESCNC(=O)c1nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2c1NC(C)C
InChIInChI=1S/C20H22N4O3S/c1-12(2)22-18-16-10-7-14(11-17(16)23-24-19(18)20(25)21-3)13-5-8-15(9-6-13)28(4,26)27/h5-12H,1-4H3,(H,21,25)(H,22,23)
InChIKeyRAUUBCQCCDUMGC-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.88
Rot. Bonds5

About N-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide

N-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide (PubChem CID 71060772) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide
PubChem CID71060772
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide
SMILESCNC(=O)c1nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2c1NC(C)C
InChIInChI=1S/C20H22N4O3S/c1-12(2)22-18-16-10-7-14(11-17(16)23-24-19(18)20(25)21-3)13-5-8-15(9-6-13)28(4,26)27/h5-12H,1-4H3,(H,21,25)(H,22,23)
InChIKeyRAUUBCQCCDUMGC-UHFFFAOYSA-N
XLogP2.88
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide?
The IUPAC name of N-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide (CID 71060772) is N-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide.
What is the SMILES notation for N-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide?
The canonical SMILES for N-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide is CNC(=O)c1nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2c1NC(C)C.
What is the InChIKey of N-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide?
The InChIKey is RAUUBCQCCDUMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12(2)22-18-16-10-7-14(11-17(16)23-24-19(18)20(25)21-3)13-5-8-15(9-6-13)28(4,26)27/h5-12H,1-4H3,(H,21,25)(H,22,23).
What are the key properties of N-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide?
N-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carboxamide is sourced from PubChem (CID 71060772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).