N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

C17H16N4O6S2 — CID 18286310

IUPACN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2cc(-c3cccs3)on2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O6S2/c1-29(25,26)11-4-5-12(14(9-11)21(23)24)18-6-7-19-17(22)13-10-15(27-20-13)16-3-2-8-28-16/h2-5,8-10,18H,6-7H2,1H3,(H,19,22)
InChIKeyIMWDNBXOUGELRJ-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.56
Rot. Bonds8

About N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 18286310) has the molecular formula C17H16N4O6S2 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID18286310
Molecular FormulaC17H16N4O6S2
Molecular Weight436.47 g/mol
Exact Mass436.05
IUPAC NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2cc(-c3cccs3)on2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O6S2/c1-29(25,26)11-4-5-12(14(9-11)21(23)24)18-6-7-19-17(22)13-10-15(27-20-13)16-3-2-8-28-16/h2-5,8-10,18H,6-7H2,1H3,(H,19,22)
InChIKeyIMWDNBXOUGELRJ-UHFFFAOYSA-N
XLogP2.56
TPSA144.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119694581
2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide
CID 24517094
2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259859
5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide
CID 55914121
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
5-methyl-N-[2-(2-nitroanilino)ethyl]-1,2-oxazole-3-carboxamide
CID 9278708
N-[2-(4-sulfamoylphenyl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 18272294
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507
1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 24504847

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (CID 18286310) is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is CS(=O)(=O)c1ccc(NCCNC(=O)c2cc(-c3cccs3)on2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is IMWDNBXOUGELRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O6S2/c1-29(25,26)11-4-5-12(14(9-11)21(23)24)18-6-7-19-17(22)13-10-15(27-20-13)16-3-2-8-28-16/h2-5,8-10,18H,6-7H2,1H3,(H,19,22).
What are the key properties of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 18286310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).