N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide

C24H26N2O5S — CID 25034980

IUPACN-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)C2=C(N3CCC(C)CC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H26N2O5S/c1-16-11-13-26(14-12-16)21-22(27)19-5-3-4-6-20(19)23(28)24(21)32(29,30)25-15-17-7-9-18(31-2)10-8-17/h3-10,16,25H,11-15H2,1-2H3
InChIKeyMEJDRRJNNFPOMM-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.14
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide

N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide (PubChem CID 25034980) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide
PubChem CID25034980
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)C2=C(N3CCC(C)CC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H26N2O5S/c1-16-11-13-26(14-12-16)21-22(27)19-5-3-4-6-20(19)23(28)24(21)32(29,30)25-15-17-7-9-18(31-2)10-8-17/h3-10,16,25H,11-15H2,1-2H3
InChIKeyMEJDRRJNNFPOMM-UHFFFAOYSA-N
XLogP3.14
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperidin-1-yl)-1,4-dioxo-N-propylnaphthalene-2-sulfonamide
CID 25044564
N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25044666
4-methoxy-N-[[2-(4-methylpiperidin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]benzenesulfonamide
CID 135963533
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558845
N-[(4-methoxyphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1475423
N-(1-methoxypropan-2-yl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25037815
2,6-dichloro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948085
4-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide
CID 26527057
1-(4-methoxyphenyl)-N-(phenylsulfonimidoyl)methanamine
CID 175957833
N-cyclopentyl-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25043022
2-cyano-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948091

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide (CID 25034980) is N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide is COc1ccc(CNS(=O)(=O)C2=C(N3CCC(C)CC3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide?
The InChIKey is MEJDRRJNNFPOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-16-11-13-26(14-12-16)21-22(27)19-5-3-4-6-20(19)23(28)24(21)32(29,30)25-15-17-7-9-18(31-2)10-8-17/h3-10,16,25H,11-15H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide?
N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide has a molecular weight of 454.55 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalene-2-sulfonamide is sourced from PubChem (CID 25034980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).