2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide

C20H16N4O4S2 — CID 40998598

IUPAC2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1C
InChIInChI=1S/C20H16N4O4S2/c1-12-8-9-14(24(25)26)11-18(12)30(27,28)23-16-6-3-5-15(13(16)2)19-22-17-7-4-10-21-20(17)29-19/h3-11,23H,1-2H3
InChIKeyAIMJNIOXBZGDQE-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.68
Rot. Bonds5

About 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide

2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide (PubChem CID 40998598) has the molecular formula C20H16N4O4S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide
PubChem CID40998598
Molecular FormulaC20H16N4O4S2
Molecular Weight440.51 g/mol
Exact Mass440.06
IUPAC Name2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1C
InChIInChI=1S/C20H16N4O4S2/c1-12-8-9-14(24(25)26)11-18(12)30(27,28)23-16-6-3-5-15(13(16)2)19-22-17-7-4-10-21-20(17)29-19/h3-11,23H,1-2H3
InChIKeyAIMJNIOXBZGDQE-UHFFFAOYSA-N
XLogP4.68
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline
CID 65335840
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153
N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579
4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide
CID 40998580
2-methyl-N-(2-methylquinolin-8-yl)-5-nitrobenzenesulfonamide
CID 16759952
N-(2-methyl-5-nitrophenyl)quinoline-8-sulfonamide
CID 4307070
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627
N-(2-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7107842
4-methyl-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 16806807
4-iodo-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 40998612
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide
CID 121121924

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide (CID 40998598) is 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1C.
What is the InChIKey of 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide?
The InChIKey is AIMJNIOXBZGDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S2/c1-12-8-9-14(24(25)26)11-18(12)30(27,28)23-16-6-3-5-15(13(16)2)19-22-17-7-4-10-21-20(17)29-19/h3-11,23H,1-2H3.
What are the key properties of 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide?
2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide has a molecular weight of 440.51 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 40998598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).