4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide

C20H20N4O2S — CID 71579260

IUPAC4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2ccc3c(NC(C)C)c(C#N)cnc3c2)cc1
InChIInChI=1S/C20H20N4O2S/c1-13(2)24-20-16(11-21)12-23-19-10-15(6-9-18(19)20)14-4-7-17(8-5-14)27(25,26)22-3/h4-10,12-13,22H,1-3H3,(H,23,24)
InChIKeyPXLHUMFWNMMUNJ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.50
Rot. Bonds5

About 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide

4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide (PubChem CID 71579260) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide
PubChem CID71579260
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2ccc3c(NC(C)C)c(C#N)cnc3c2)cc1
InChIInChI=1S/C20H20N4O2S/c1-13(2)24-20-16(11-21)12-23-19-10-15(6-9-18(19)20)14-4-7-17(8-5-14)27(25,26)22-3/h4-10,12-13,22H,1-3H3,(H,23,24)
InChIKeyPXLHUMFWNMMUNJ-UHFFFAOYSA-N
XLogP3.50
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide (CID 71579260) is 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2ccc3c(NC(C)C)c(C#N)cnc3c2)cc1.
What is the InChIKey of 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide?
The InChIKey is PXLHUMFWNMMUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13(2)24-20-16(11-21)12-23-19-10-15(6-9-18(19)20)14-4-7-17(8-5-14)27(25,26)22-3/h4-10,12-13,22H,1-3H3,(H,23,24).
What are the key properties of 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide?
4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide has a molecular weight of 380.47 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 71579260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).