N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide

C20H19N3O4S — CID 113026762

IUPACN-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1ccc(CNc2ccc(NS(=O)(=O)c3ccc4c(c3)OCO4)nc2)cc1
InChIInChI=1S/C20H19N3O4S/c1-14-2-4-15(5-3-14)11-21-16-6-9-20(22-12-16)23-28(24,25)17-7-8-18-19(10-17)27-13-26-18/h2-10,12,21H,11,13H2,1H3,(H,22,23)
InChIKeyROSZUMYHPUPJQL-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.53
Rot. Bonds6

About N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide

N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 113026762) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID113026762
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1ccc(CNc2ccc(NS(=O)(=O)c3ccc4c(c3)OCO4)nc2)cc1
InChIInChI=1S/C20H19N3O4S/c1-14-2-4-15(5-3-14)11-21-16-6-9-20(22-12-16)23-28(24,25)17-7-8-18-19(10-17)27-13-26-18/h2-10,12,21H,11,13H2,1H3,(H,22,23)
InChIKeyROSZUMYHPUPJQL-UHFFFAOYSA-N
XLogP3.53
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(2-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113026562
N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113032001
N-[5-[(4-chlorophenyl)methylamino]-2-pyridinyl]-4-methylbenzenesulfonamide
CID 113027303
N-[6-(propylamino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113009130
N-[6-(2,5-dimethylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113016930
N-[5-(propylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113023518
2,4-dimethyl-N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]benzenesulfonamide
CID 113026753
N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113016293
4-fluoro-N-[5-[(4-fluorophenyl)methylamino]-2-pyridinyl]-3-methylbenzenesulfonamide
CID 113027151
N-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-3,4-dimethylbenzenesulfonamide
CID 113027464
2-(1,3-benzodioxol-5-ylmethylamino)-5-(dimethylsulfamoylamino)pyridine
CID 113012557
N-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188826

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide (CID 113026762) is N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide is Cc1ccc(CNc2ccc(NS(=O)(=O)c3ccc4c(c3)OCO4)nc2)cc1.
What is the InChIKey of N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is ROSZUMYHPUPJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-14-2-4-15(5-3-14)11-21-16-6-9-20(22-12-16)23-28(24,25)17-7-8-18-19(10-17)27-13-26-18/h2-10,12,21H,11,13H2,1H3,(H,22,23).
What are the key properties of N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide?
N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 397.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 113026762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).