N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide

C20H20N6O2S — CID 167989955

IUPACN-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(-n3cnc(N(C)C)n3)c2)c2ncccc2c1
InChIInChI=1S/C20H20N6O2S/c1-14-10-15-6-5-9-21-19(15)18(11-14)29(27,28)24-16-7-4-8-17(12-16)26-13-22-20(23-26)25(2)3/h4-13,24H,1-3H3
InChIKeyYHSFRHIKQGBPHU-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.99
Rot. Bonds5

About N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide

N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide (PubChem CID 167989955) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide
PubChem CID167989955
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC NameN-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(-n3cnc(N(C)C)n3)c2)c2ncccc2c1
InChIInChI=1S/C20H20N6O2S/c1-14-10-15-6-5-9-21-19(15)18(11-14)29(27,28)24-16-7-4-8-17(12-16)26-13-22-20(23-26)25(2)3/h4-13,24H,1-3H3
InChIKeyYHSFRHIKQGBPHU-UHFFFAOYSA-N
XLogP2.99
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide?
The IUPAC name of N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide (CID 167989955) is N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide?
The canonical SMILES for N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide is Cc1cc(S(=O)(=O)Nc2cccc(-n3cnc(N(C)C)n3)c2)c2ncccc2c1.
What is the InChIKey of N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide?
The InChIKey is YHSFRHIKQGBPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-14-10-15-6-5-9-21-19(15)18(11-14)29(27,28)24-16-7-4-8-17(12-16)26-13-22-20(23-26)25(2)3/h4-13,24H,1-3H3.
What are the key properties of N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide?
N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide has a molecular weight of 408.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-6-methylquinoline-8-sulfonamide is sourced from PubChem (CID 167989955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).