N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide

C19H17N3O4S — CID 113016293

IUPACN-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1cccc(Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCO4)cn2)c1
InChIInChI=1S/C19H17N3O4S/c1-13-3-2-4-14(9-13)21-19-8-5-15(11-20-19)22-27(23,24)16-6-7-17-18(10-16)26-12-25-17/h2-11,22H,12H2,1H3,(H,20,21)
InChIKeyICSPZPHAXXPAOW-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.66
Rot. Bonds5

About N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide

N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 113016293) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID113016293
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC NameN-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1cccc(Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCO4)cn2)c1
InChIInChI=1S/C19H17N3O4S/c1-13-3-2-4-14(9-13)21-19-8-5-15(11-20-19)22-27(23,24)16-6-7-17-18(10-16)26-12-25-17/h2-11,22H,12H2,1H3,(H,20,21)
InChIKeyICSPZPHAXXPAOW-UHFFFAOYSA-N
XLogP3.66
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.66
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
4-fluoro-N-[6-(3-methylanilino)-3-pyridinyl]benzenesulfonamide
CID 113016275
N-[6-(3-methylanilino)-3-pyridinyl]benzenesulfonamide
CID 113016273
3-chloro-N-[6-(3-methylanilino)-3-pyridinyl]benzenesulfonamide
CID 113016313
N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113032001
N-[6-(propylamino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113009130
N-[6-(cyclopentylamino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113009951
2,4,6-trimethyl-N-[6-(3-methylanilino)-3-pyridinyl]benzenesulfonamide
CID 113016284
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
2-methyl-N-[6-(3-methylanilino)-3-pyridinyl]benzenesulfonamide
CID 113016312
N-[6-(4-tert-butylanilino)-3-pyridinyl]-3-methylbenzenesulfonamide
CID 113018175

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide (CID 113016293) is N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide is Cc1cccc(Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCO4)cn2)c1.
What is the InChIKey of N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is ICSPZPHAXXPAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-13-3-2-4-14(9-13)21-19-8-5-15(11-20-19)22-27(23,24)16-6-7-17-18(10-16)26-12-25-17/h2-11,22H,12H2,1H3,(H,20,21).
What are the key properties of N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide?
N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 383.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 113016293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).