2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide

C18H21N3O5S — CID 3119038

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-18(2,3)19-17(22)13-20(14-8-7-9-15(12-14)21(23)24)27(25,26)16-10-5-4-6-11-16/h4-12H,13H2,1-3H3,(H,19,22)
InChIKeyWELWZKWCTUIBDE-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.70
Rot. Bonds6

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide (PubChem CID 3119038) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide
PubChem CID3119038
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-18(2,3)19-17(22)13-20(14-8-7-9-15(12-14)21(23)24)27(25,26)16-10-5-4-6-11-16/h4-12H,13H2,1-3H3,(H,19,22)
InChIKeyWELWZKWCTUIBDE-UHFFFAOYSA-N
XLogP2.70
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sulfanitran
CID 5334
2-(N-(4-bromophenyl)sulfonyl-3-nitroanilino)-N-hydroxyacetamide
CID 168295046
N-[2-[(2-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 808022
N-(3-{[(2-nitrophenyl)sulfonyl]amino}phenyl)acetamide
CID 556679
N-(4-{[4-(2-nitrobenzyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
CID 1339985
N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide
CID 2883755
N-(1-Methyl-piperidin-4-ylidene-hydrazinocarbonylmethyl)-N-(3-nitro-phenyl)-benzenesulfonamide
CID 1107740
N-(4-{[(4-fluoro-3-nitrophenyl)amino]sulfonyl}phenyl)acetamide
CID 1118251
N~2~-[(4-methylphenyl)sulfonyl]-N~1~-(3-nitrophenyl)glycinamide
CID 893116
CB29 (derivative 19)
CID 17560769
2-[Benzenesulfonyl-(3-nitro-phenyl)-amino]-N-(4-methyl-benzyl)-acetamide
CID 1016301
N-(3-fluorophenyl)-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1309500

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide (CID 3119038) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide is CC(C)(C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide?
The InChIKey is WELWZKWCTUIBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-18(2,3)19-17(22)13-20(14-8-7-9-15(12-14)21(23)24)27(25,26)16-10-5-4-6-11-16/h4-12H,13H2,1-3H3,(H,19,22).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide has a molecular weight of 391.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide is sourced from PubChem (CID 3119038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).