2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride

C16H15ClN2O5S — CID 50891800

IUPAC2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
SMILESCc1cccc(N(CC(=O)Cl)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H15ClN2O5S/c1-11-5-3-8-15(12(11)2)18(10-16(17)20)25(23,24)14-7-4-6-13(9-14)19(21)22/h3-9H,10H2,1-2H3
InChIKeyJZAOKNFRAXCQQD-UHFFFAOYSA-N
MW382.83 g/mol
LogP3.17
Rot. Bonds6

About 2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride

2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride (PubChem CID 50891800) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is 2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride.

Molecular Properties

Compound Name2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
PubChem CID50891800
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC Name2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
SMILESCc1cccc(N(CC(=O)Cl)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H15ClN2O5S/c1-11-5-3-8-15(12(11)2)18(10-16(17)20)25(23,24)14-7-4-6-13(9-14)19(21)22/h3-9H,10H2,1-2H3
InChIKeyJZAOKNFRAXCQQD-UHFFFAOYSA-N
XLogP3.17
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 53.17
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-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890405
2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50892308
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893687
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
N-(2-hydrazinyl-2-oxoethyl)-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889920
2-(4-iodo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891021
2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890813
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126136458
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 1312620
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)propanoyl chloride
CID 50889929
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid
CID 50893641

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
The IUPAC name of 2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride (CID 50891800) is 2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride.
What is the SMILES notation for 2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
The canonical SMILES for 2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride is Cc1cccc(N(CC(=O)Cl)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
The InChIKey is JZAOKNFRAXCQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c1-11-5-3-8-15(12(11)2)18(10-16(17)20)25(23,24)14-7-4-6-13(9-14)19(21)22/h3-9H,10H2,1-2H3.
What are the key properties of 2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride has a molecular weight of 382.83 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride is sourced from PubChem (CID 50891800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).