7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide

C20H20N4O4S — CID 71060999

IUPAC7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(NC4CCOC4)c(C(N)=O)nnc3c2)cc1
InChIInChI=1S/C20H20N4O4S/c1-29(26,27)15-5-2-12(3-6-15)13-4-7-16-17(10-13)23-24-19(20(21)25)18(16)22-14-8-9-28-11-14/h2-7,10,14H,8-9,11H2,1H3,(H2,21,25)(H,22,23)
InChIKeyPFHLDEWGWJUBDF-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.00
Rot. Bonds5

About 7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide

7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide (PubChem CID 71060999) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide.

Molecular Properties

Compound Name7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide
PubChem CID71060999
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(NC4CCOC4)c(C(N)=O)nnc3c2)cc1
InChIInChI=1S/C20H20N4O4S/c1-29(26,27)15-5-2-12(3-6-15)13-4-7-16-17(10-13)23-24-19(20(21)25)18(16)22-14-8-9-28-11-14/h2-7,10,14H,8-9,11H2,1H3,(H2,21,25)(H,22,23)
InChIKeyPFHLDEWGWJUBDF-UHFFFAOYSA-N
XLogP2.00
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide?
The IUPAC name of 7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide (CID 71060999) is 7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide.
What is the SMILES notation for 7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide?
The canonical SMILES for 7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide is CS(=O)(=O)c1ccc(-c2ccc3c(NC4CCOC4)c(C(N)=O)nnc3c2)cc1.
What is the InChIKey of 7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide?
The InChIKey is PFHLDEWGWJUBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-29(26,27)15-5-2-12(3-6-15)13-4-7-16-17(10-13)23-24-19(20(21)25)18(16)22-14-8-9-28-11-14/h2-7,10,14H,8-9,11H2,1H3,(H2,21,25)(H,22,23).
What are the key properties of 7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide?
7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide is sourced from PubChem (CID 71060999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).