4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide

C20H20N4O3S — CID 71060894

IUPAC4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(NC4CCC4)c(C(N)=O)nnc3c2)cc1
InChIInChI=1S/C20H20N4O3S/c1-28(26,27)15-8-5-12(6-9-15)13-7-10-16-17(11-13)23-24-19(20(21)25)18(16)22-14-3-2-4-14/h5-11,14H,2-4H2,1H3,(H2,21,25)(H,22,23)
InChIKeyDVEKPOFBEAWBKW-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.76
Rot. Bonds5

About 4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide

4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide (PubChem CID 71060894) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
PubChem CID71060894
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(NC4CCC4)c(C(N)=O)nnc3c2)cc1
InChIInChI=1S/C20H20N4O3S/c1-28(26,27)15-8-5-12(6-9-15)13-7-10-16-17(11-13)23-24-19(20(21)25)18(16)22-14-3-2-4-14/h5-11,14H,2-4H2,1H3,(H2,21,25)(H,22,23)
InChIKeyDVEKPOFBEAWBKW-UHFFFAOYSA-N
XLogP2.76
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
The IUPAC name of 4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide (CID 71060894) is 4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide.
What is the SMILES notation for 4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
The canonical SMILES for 4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide is CS(=O)(=O)c1ccc(-c2ccc3c(NC4CCC4)c(C(N)=O)nnc3c2)cc1.
What is the InChIKey of 4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
The InChIKey is DVEKPOFBEAWBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-28(26,27)15-8-5-12(6-9-15)13-7-10-16-17(11-13)23-24-19(20(21)25)18(16)22-14-3-2-4-14/h5-11,14H,2-4H2,1H3,(H2,21,25)(H,22,23).
What are the key properties of 4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide is sourced from PubChem (CID 71060894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).