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

C21H22N4O2S — CID 71579332

IUPAC4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N,N-dimethylbenzenesulfonamide
SMILESCC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)ccc12
InChIInChI=1S/C21H22N4O2S/c1-14(2)24-21-17(12-22)13-23-20-11-16(7-10-19(20)21)15-5-8-18(9-6-15)28(26,27)25(3)4/h5-11,13-14H,1-4H3,(H,23,24)
InChIKeyMUEGZKHXVDWCFX-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.84
Rot. Bonds5

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

4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 71579332) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID71579332
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N,N-dimethylbenzenesulfonamide
SMILESCC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)ccc12
InChIInChI=1S/C21H22N4O2S/c1-14(2)24-21-17(12-22)13-23-20-11-16(7-10-19(20)21)15-5-8-18(9-6-15)28(26,27)25(3)4/h5-11,13-14H,1-4H3,(H,23,24)
InChIKeyMUEGZKHXVDWCFX-UHFFFAOYSA-N
XLogP3.84
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
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,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N,N-dimethylbenzenesulfonamide (CID 71579332) is 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N,N-dimethylbenzenesulfonamide is CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)ccc12.
What is the InChIKey of 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MUEGZKHXVDWCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14(2)24-21-17(12-22)13-23-20-11-16(7-10-19(20)21)15-5-8-18(9-6-15)28(26,27)25(3)4/h5-11,13-14H,1-4H3,(H,23,24).
What are the key properties of 4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N,N-dimethylbenzenesulfonamide?
4-[3-cyano-4-(propan-2-ylamino)quinolin-7-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 394.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 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,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 71579332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).