4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride

C15H12ClNO5S — CID 18927372

IUPAC4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride
SMILESCCc1cc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C15H12ClNO5S/c1-2-10-8-14(13(17(19)20)9-12(10)15(16)18)23(21,22)11-6-4-3-5-7-11/h3-9H,2H2,1H3
InChIKeyRSANPQONRFSXRC-UHFFFAOYSA-N
MW353.78 g/mol
LogP3.37
Rot. Bonds5

About 4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride

4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride (PubChem CID 18927372) has the molecular formula C15H12ClNO5S and a molecular weight of 353.78 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride
PubChem CID18927372
Molecular FormulaC15H12ClNO5S
Molecular Weight353.78 g/mol
Exact Mass353.01
IUPAC Name4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride
SMILESCCc1cc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C15H12ClNO5S/c1-2-10-8-14(13(17(19)20)9-12(10)15(16)18)23(21,22)11-6-4-3-5-7-11/h3-9H,2H2,1H3
InChIKeyRSANPQONRFSXRC-UHFFFAOYSA-N
XLogP3.37
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 53.37
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'}

Analyze 4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride 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

2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride
CID 140975839
2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride
CID 140975842
4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
CID 18927333
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride
CID 160573997
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
CID 159287483
4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid
CID 151728092
N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride
CID 157077664
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927319
N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide
CID 168520949
3-ethyl-2-nitrobenzoyl chloride
CID 139644229
4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
CID 150339699
1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene
CID 174676669

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride?
The IUPAC name of 4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride (CID 18927372) is 4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride.
What is the SMILES notation for 4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride?
The canonical SMILES for 4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride is CCc1cc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])cc1C(=O)Cl.
What is the InChIKey of 4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride?
The InChIKey is RSANPQONRFSXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5S/c1-2-10-8-14(13(17(19)20)9-12(10)15(16)18)23(21,22)11-6-4-3-5-7-11/h3-9H,2H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride?
4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride has a molecular weight of 353.78 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride is sourced from PubChem (CID 18927372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).