2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride

C14H10BrClN2O5S — CID 50890813

IUPAC2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
SMILESO=C(Cl)CN(c1ccc(Br)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrClN2O5S/c15-10-4-6-11(7-5-10)17(9-14(16)19)24(22,23)13-3-1-2-12(8-13)18(20)21/h1-8H,9H2
InChIKeyHVVVEAMKRVJAMH-UHFFFAOYSA-N
MW433.67 g/mol
LogP3.32
Rot. Bonds6

About 2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride

2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride (PubChem CID 50890813) has the molecular formula C14H10BrClN2O5S and a molecular weight of 433.67 g/mol. Its IUPAC name is 2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride.

Molecular Properties

Compound Name2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
PubChem CID50890813
Molecular FormulaC14H10BrClN2O5S
Molecular Weight433.67 g/mol
Exact Mass431.92
IUPAC Name2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
SMILESO=C(Cl)CN(c1ccc(Br)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrClN2O5S/c15-10-4-6-11(7-5-10)17(9-14(16)19)24(22,23)13-3-1-2-12(8-13)18(20)21/h1-8H,9H2
InChIKeyHVVVEAMKRVJAMH-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-(4-iodo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891021
2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890405
2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50892308
N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide
CID 50890842
2-(3-bromo-N-(4-bromophenyl)sulfonylanilino)acetyl chloride
CID 50890911
2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891800
N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520963
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893687
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-bromophenyl)acetamide
CID 2889303
2-[N-(benzenesulfonyl)-4-bromoanilino]acetate
CID 7329873
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
The IUPAC name of 2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride (CID 50890813) is 2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride.
What is the SMILES notation for 2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
The canonical SMILES for 2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride is O=C(Cl)CN(c1ccc(Br)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
The InChIKey is HVVVEAMKRVJAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O5S/c15-10-4-6-11(7-5-10)17(9-14(16)19)24(22,23)13-3-1-2-12(8-13)18(20)21/h1-8H,9H2.
What are the key properties of 2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride?
2-(4-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-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride is sourced from PubChem (CID 50890813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).