N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide

C28H26N4O3S — CID 20757775

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide
SMILESCc1cc(NCc2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)c2ccccc2n1
InChIInChI=1S/C28H26N4O3S/c1-18-16-26(24-9-4-6-10-25(24)30-18)29-17-21-12-14-22(15-13-21)23-8-5-7-11-27(23)36(33,34)32-28-19(2)20(3)31-35-28/h4-16,32H,17H2,1-3H3,(H,29,30)
InChIKeyOTZAQMHCTLVCGL-UHFFFAOYSA-N
MW498.61 g/mol
LogP6.23
Rot. Bonds7

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide (PubChem CID 20757775) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide
PubChem CID20757775
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide
SMILESCc1cc(NCc2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)c2ccccc2n1
InChIInChI=1S/C28H26N4O3S/c1-18-16-26(24-9-4-6-10-25(24)30-18)29-17-21-12-14-22(15-13-21)23-8-5-7-11-27(23)36(33,34)32-28-19(2)20(3)31-35-28/h4-16,32H,17H2,1-3H3,(H,29,30)
InChIKeyOTZAQMHCTLVCGL-UHFFFAOYSA-N
XLogP6.23
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide (CID 20757775) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide is Cc1cc(NCc2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)c2ccccc2n1.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide?
The InChIKey is OTZAQMHCTLVCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-18-16-26(24-9-4-6-10-25(24)30-18)29-17-21-12-14-22(15-13-21)23-8-5-7-11-27(23)36(33,34)32-28-19(2)20(3)31-35-28/h4-16,32H,17H2,1-3H3,(H,29,30).
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 498.61 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 20757775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).