N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine

C25H22N2O6S — CID 18590835

IUPACN-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine
SMILESCOc1cc2ncc(S(=O)(=O)c3ccc(C)cc3)c(Nc3ccc4c(c3)OCO4)c2cc1OC
InChIInChI=1S/C25H22N2O6S/c1-15-4-7-17(8-5-15)34(28,29)24-13-26-19-12-22(31-3)21(30-2)11-18(19)25(24)27-16-6-9-20-23(10-16)33-14-32-20/h4-13H,14H2,1-3H3,(H,26,27)
InChIKeyHFSFSPTUYTWRNI-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.87
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine

N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine (PubChem CID 18590835) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine
PubChem CID18590835
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine
SMILESCOc1cc2ncc(S(=O)(=O)c3ccc(C)cc3)c(Nc3ccc4c(c3)OCO4)c2cc1OC
InChIInChI=1S/C25H22N2O6S/c1-15-4-7-17(8-5-15)34(28,29)24-13-26-19-12-22(31-3)21(30-2)11-18(19)25(24)27-16-6-9-20-23(10-16)33-14-32-20/h4-13H,14H2,1-3H3,(H,26,27)
InChIKeyHFSFSPTUYTWRNI-UHFFFAOYSA-N
XLogP4.87
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chlorophenyl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 16804653
6-methoxy-N-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 146080934
4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinoline
CID 16807320
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 18770778
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541790
6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878661
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide
CID 112989157
N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113026762
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110564979
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574267
5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate
CID 6980392

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine (CID 18590835) is N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine is COc1cc2ncc(S(=O)(=O)c3ccc(C)cc3)c(Nc3ccc4c(c3)OCO4)c2cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine?
The InChIKey is HFSFSPTUYTWRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-15-4-7-17(8-5-15)34(28,29)24-13-26-19-12-22(31-3)21(30-2)11-18(19)25(24)27-16-6-9-20-23(10-16)33-14-32-20/h4-13H,14H2,1-3H3,(H,26,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine?
N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine has a molecular weight of 478.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine is sourced from PubChem (CID 18590835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).