1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide

C21H22N2O6S — CID 142711927

IUPAC1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(NCC2=CC(=O)c3c(OC)ccc(OC)c3C2=O)cc1
InChIInChI=1S/C21H22N2O6S/c1-22-30(26,27)12-13-4-6-15(7-5-13)23-11-14-10-16(24)19-17(28-2)8-9-18(29-3)20(19)21(14)25/h4-10,22-23H,11-12H2,1-3H3
InChIKeyUCEUHMWNQHQSGA-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.17
Rot. Bonds8

About 1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide

1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide (PubChem CID 142711927) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide
PubChem CID142711927
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(NCC2=CC(=O)c3c(OC)ccc(OC)c3C2=O)cc1
InChIInChI=1S/C21H22N2O6S/c1-22-30(26,27)12-13-4-6-15(7-5-13)23-11-14-10-16(24)19-17(28-2)8-9-18(29-3)20(19)21(14)25/h4-10,22-23H,11-12H2,1-3H3
InChIKeyUCEUHMWNQHQSGA-UHFFFAOYSA-N
XLogP2.17
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(4-fluorophenyl)methylamino]phenyl]-N-methylmethanesulfonamide
CID 110170599
1-[4-[(4-chlorophenyl)methylamino]phenyl]-N-methylmethanesulfonamide
CID 110170601
2-(ethylamino)-5,8-dimethoxynaphthalene-1,4-dione
CID 67425404
5,8-dimethoxy-2-[2-(methylamino)ethylamino]naphthalene-1,4-dione
CID 142711879
N-(3-amino-4-methoxyphenyl)-1-(4-fluorophenyl)methanesulfonamide
CID 43604676
2-(4-methoxyphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide
CID 17419617
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]ethanesulfonamide
CID 112984101
N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline
CID 43426154
1-[4-(difluoromethyl)phenyl]-N-methylmethanesulfonamide
CID 126637013
N-[(4-methoxy-3-methylphenyl)methyl]-1-(4-methylphenyl)methanesulfonamide
CID 110779823
N-methyl-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 145265613
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide (CID 142711927) is 1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1ccc(NCC2=CC(=O)c3c(OC)ccc(OC)c3C2=O)cc1.
What is the InChIKey of 1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is UCEUHMWNQHQSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-22-30(26,27)12-13-4-6-15(7-5-13)23-11-14-10-16(24)19-17(28-2)8-9-18(29-3)20(19)21(14)25/h4-10,22-23H,11-12H2,1-3H3.
What are the key properties of 1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide?
1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 430.48 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)methylamino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 142711927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).