2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride

C17H17ClN2O5S — CID 50892308

IUPAC2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
SMILESCc1cc(C)c(N(CC(=O)Cl)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C17H17ClN2O5S/c1-11-7-12(2)17(13(3)8-11)19(10-16(18)21)26(24,25)15-6-4-5-14(9-15)20(22)23/h4-9H,10H2,1-3H3
InChIKeyWCPUFNOAKLHIIL-UHFFFAOYSA-N
MW396.85 g/mol
LogP3.48
Rot. Bonds6

About 2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride

2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride (PubChem CID 50892308) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride.

Molecular Properties

Compound Name2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
PubChem CID50892308
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
SMILESCc1cc(C)c(N(CC(=O)Cl)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C17H17ClN2O5S/c1-11-7-12(2)17(13(3)8-11)19(10-16(18)21)26(24,25)15-6-4-5-14(9-15)20(22)23/h4-9H,10H2,1-3H3
InChIKeyWCPUFNOAKLHIIL-UHFFFAOYSA-N
XLogP3.48
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891800
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890813
2-(4-iodo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891021
2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890405
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893687
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 26217769
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396
N-(2-hydrazinyl-2-oxoethyl)-N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889987
N-(2-hydrazinyl-2-oxoethyl)-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889920

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
The IUPAC name of 2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride (CID 50892308) is 2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride.
What is the SMILES notation for 2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
The canonical SMILES for 2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride is Cc1cc(C)c(N(CC(=O)Cl)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
The InChIKey is WCPUFNOAKLHIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-11-7-12(2)17(13(3)8-11)19(10-16(18)21)26(24,25)15-6-4-5-14(9-15)20(22)23/h4-9H,10H2,1-3H3.
What are the key properties of 2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride has a molecular weight of 396.85 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride is sourced from PubChem (CID 50892308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).