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

C20H15N5O6S2 — CID 40998580

IUPAC4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide
SMILESCc1cc(-c2nc3cccnc3s2)ccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15N5O6S2/c1-11-8-13(19-22-16-4-3-7-21-20(16)32-19)5-6-15(11)23-33(30,31)14-9-17(24(26)27)12(2)18(10-14)25(28)29/h3-10,23H,1-2H3
InChIKeySRJPXHKSIZQBIL-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.59
Rot. Bonds6

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

4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide (PubChem CID 40998580) has the molecular formula C20H15N5O6S2 and a molecular weight of 485.50 g/mol. Its IUPAC name is 4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide
PubChem CID40998580
Molecular FormulaC20H15N5O6S2
Molecular Weight485.50 g/mol
Exact Mass485.05
IUPAC Name4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide
SMILESCc1cc(-c2nc3cccnc3s2)ccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15N5O6S2/c1-11-8-13(19-22-16-4-3-7-21-20(16)32-19)5-6-15(11)23-33(30,31)14-9-17(24(26)27)12(2)18(10-14)25(28)29/h3-10,23H,1-2H3
InChIKeySRJPXHKSIZQBIL-UHFFFAOYSA-N
XLogP4.59
TPSA158.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-acetyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 16800845
3-methoxy-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 121025164
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
2-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]quinoline-8-sulfonamide
CID 121025177
5-bromo-2-methoxy-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 121025140
2-fluoro-4-methoxy-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 40998555
N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 40998603
2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide
CID 40998598
4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzamide
CID 7141366
ethyl N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamate
CID 121024653
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 46392597

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide (CID 40998580) is 4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide is Cc1cc(-c2nc3cccnc3s2)ccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide?
The InChIKey is SRJPXHKSIZQBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O6S2/c1-11-8-13(19-22-16-4-3-7-21-20(16)32-19)5-6-15(11)23-33(30,31)14-9-17(24(26)27)12(2)18(10-14)25(28)29/h3-10,23H,1-2H3.
What are the key properties of 4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide?
4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide has a molecular weight of 485.50 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 40998580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).