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

C20H19N3O4S — CID 113032001

IUPACN-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1ccc(Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCO4)nc2)c(C)c1
InChIInChI=1S/C20H19N3O4S/c1-13-3-6-17(14(2)9-13)22-15-4-8-20(21-11-15)23-28(24,25)16-5-7-18-19(10-16)27-12-26-18/h3-11,22H,12H2,1-2H3,(H,21,23)
InChIKeySFZXCWUGKKIDEX-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.97
Rot. Bonds5

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

N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 113032001) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID113032001
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1ccc(Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCO4)nc2)c(C)c1
InChIInChI=1S/C20H19N3O4S/c1-13-3-6-17(14(2)9-13)22-15-4-8-20(21-11-15)23-28(24,25)16-5-7-18-19(10-16)27-12-26-18/h3-11,22H,12H2,1-2H3,(H,21,23)
InChIKeySFZXCWUGKKIDEX-UHFFFAOYSA-N
XLogP3.97
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(2,5-dimethylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113016930
N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113026762
N-[5-[(2-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113026562
N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113016293
N-[5-(2,4-dimethylanilino)-2-pyridinyl]-4-ethoxybenzenesulfonamide
CID 113032010
N-[6-(propylamino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113009130
N-[6-(cyclopentylamino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113009951
N-[5-(propylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113023518
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-benzodioxole-5-sulfonamide
CID 110778061
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide
CID 113050274
N-[5-(2,4-difluoroanilino)-2-pyridinyl]-2,4-dimethylbenzenesulfonamide
CID 113036484
N-[5-(2,5-dimethylanilino)-2-pyridinyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113032084

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide (CID 113032001) is N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide is Cc1ccc(Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCO4)nc2)c(C)c1.
What is the InChIKey of N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is SFZXCWUGKKIDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13-3-6-17(14(2)9-13)22-15-4-8-20(21-11-15)23-28(24,25)16-5-7-18-19(10-16)27-12-26-18/h3-11,22H,12H2,1-2H3,(H,21,23).
What are the key properties of N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide?
N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 397.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 113032001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).