4-(benzenesulfonyl)-N-bromoaniline

C12H10BrNO2S — CID 157285083

IUPAC4-(benzenesulfonyl)-N-bromoaniline
SMILESO=S(=O)(c1ccccc1)c1ccc(NBr)cc1
InChIInChI=1S/C12H10BrNO2S/c13-14-10-6-8-12(9-7-10)17(15,16)11-4-2-1-3-5-11/h1-9,14H
InChIKeyBADBNFQGBJAQTQ-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.24
Rot. Bonds3

About 4-(benzenesulfonyl)-N-bromoaniline

4-(benzenesulfonyl)-N-bromoaniline (PubChem CID 157285083) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-bromoaniline.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-bromoaniline
PubChem CID157285083
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Name4-(benzenesulfonyl)-N-bromoaniline
SMILESO=S(=O)(c1ccccc1)c1ccc(NBr)cc1
InChIInChI=1S/C12H10BrNO2S/c13-14-10-6-8-12(9-7-10)17(15,16)11-4-2-1-3-5-11/h1-9,14H
InChIKeyBADBNFQGBJAQTQ-UHFFFAOYSA-N
XLogP3.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonyl)benzenesulfonyl bromide
CID 22438381
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CID 10849733
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
benzenesulfonylbenzene;formonitrile
CID 174749173
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
(Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one
CID 26457725
benzenesulfonylbenzene;oxalic acid
CID 67897674
benzenesulfonylbenzene;ethane;methanol
CID 123145310
N-[4-(benzenesulfonyl)phenyl]-2,2,2-trifluoroacetamide
CID 131852564
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
N-[4-[4-[4-(hydroxyamino)phenyl]sulfonylphenyl]sulfonylphenyl]hydroxylamine
CID 45275969

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-bromoaniline?
The IUPAC name of 4-(benzenesulfonyl)-N-bromoaniline (CID 157285083) is 4-(benzenesulfonyl)-N-bromoaniline.
What is the SMILES notation for 4-(benzenesulfonyl)-N-bromoaniline?
The canonical SMILES for 4-(benzenesulfonyl)-N-bromoaniline is O=S(=O)(c1ccccc1)c1ccc(NBr)cc1.
What is the InChIKey of 4-(benzenesulfonyl)-N-bromoaniline?
The InChIKey is BADBNFQGBJAQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c13-14-10-6-8-12(9-7-10)17(15,16)11-4-2-1-3-5-11/h1-9,14H.
What are the key properties of 4-(benzenesulfonyl)-N-bromoaniline?
4-(benzenesulfonyl)-N-bromoaniline has a molecular weight of 312.19 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-bromoaniline is sourced from PubChem (CID 157285083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).