2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride

C14H10BrClN2O5S — CID 50890405

IUPAC2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
SMILESO=C(Cl)CN(c1ccccc1Br)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrClN2O5S/c15-12-6-1-2-7-13(12)17(9-14(16)19)24(22,23)11-5-3-4-10(8-11)18(20)21/h1-8H,9H2
InChIKeyRRQJXJOBBZZONR-UHFFFAOYSA-N
MW433.67 g/mol
LogP3.32
Rot. Bonds6

About 2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride

2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride (PubChem CID 50890405) has the molecular formula C14H10BrClN2O5S and a molecular weight of 433.67 g/mol. Its IUPAC name is 2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride.

Molecular Properties

Compound Name2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
PubChem CID50890405
Molecular FormulaC14H10BrClN2O5S
Molecular Weight433.67 g/mol
Exact Mass431.92
IUPAC Name2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
SMILESO=C(Cl)CN(c1ccccc1Br)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrClN2O5S/c15-12-6-1-2-7-13(12)17(9-14(16)19)24(22,23)11-5-3-4-10(8-11)18(20)21/h1-8H,9H2
InChIKeyRRQJXJOBBZZONR-UHFFFAOYSA-N
XLogP3.32
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.67
LogP ≤ 53.32
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-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893687
2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891800
2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890813
2-(4-iodo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891021
2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50892308
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
N-(2-hydrazinyl-2-oxoethyl)-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889920
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid
CID 50893641
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
CID 50894140
3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891292
N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide
CID 50890842
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
The IUPAC name of 2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride (CID 50890405) is 2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride.
What is the SMILES notation for 2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
The canonical SMILES for 2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride is O=C(Cl)CN(c1ccccc1Br)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
The InChIKey is RRQJXJOBBZZONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O5S/c15-12-6-1-2-7-13(12)17(9-14(16)19)24(22,23)11-5-3-4-10(8-11)18(20)21/h1-8H,9H2.
What are the key properties of 2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride has a molecular weight of 433.67 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride is sourced from PubChem (CID 50890405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).