N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide

C19H17N5O4S2 — CID 27543145

IUPACN-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide
SMILESCc1ccccc1-c1nc2scc(CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2n1
InChIInChI=1S/C19H17N5O4S2/c1-13-5-2-3-8-17(13)18-21-19-23(22-18)15(12-29-19)9-10-20-30(27,28)16-7-4-6-14(11-16)24(25)26/h2-8,11-12,20H,9-10H2,1H3
InChIKeyZSFBKJJGMKKDNQ-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.20
Rot. Bonds7

About N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide

N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide (PubChem CID 27543145) has the molecular formula C19H17N5O4S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide
PubChem CID27543145
Molecular FormulaC19H17N5O4S2
Molecular Weight443.51 g/mol
Exact Mass443.07
IUPAC NameN-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide
SMILESCc1ccccc1-c1nc2scc(CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2n1
InChIInChI=1S/C19H17N5O4S2/c1-13-5-2-3-8-17(13)18-21-19-23(22-18)15(12-29-19)9-10-20-30(27,28)16-7-4-6-14(11-16)24(25)26/h2-8,11-12,20H,9-10H2,1H3
InChIKeyZSFBKJJGMKKDNQ-UHFFFAOYSA-N
XLogP3.20
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide
CID 20965799
N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]ethanesulfonamide
CID 27656245
N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]thiophene-2-sulfonamide
CID 20965812
N-[2-(2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]benzenesulfonamide
CID 7244498
4-methoxy-3-methyl-N-[2-(2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]benzenesulfonamide
CID 22584332
N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]acetamide
CID 7530936
N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide
CID 20965821
N-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 7150797
N'-(3-acetamidophenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
CID 44826646
3-chloro-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide
CID 22584379
N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 71806052
2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
CID 7530905

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide (CID 27543145) is N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide is Cc1ccccc1-c1nc2scc(CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2n1.
What is the InChIKey of N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is ZSFBKJJGMKKDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S2/c1-13-5-2-3-8-17(13)18-21-19-23(22-18)15(12-29-19)9-10-20-30(27,28)16-7-4-6-14(11-16)24(25)26/h2-8,11-12,20H,9-10H2,1H3.
What are the key properties of N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide?
N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 443.51 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 27543145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).