3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline

C13H11Br2NO2S — CID 43444090

IUPAC3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline
SMILESNc1cccc(Br)c1CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H11Br2NO2S/c14-9-4-6-10(7-5-9)19(17,18)8-11-12(15)2-1-3-13(11)16/h1-7H,8,16H2
InChIKeyXSSLTSTWHJCWFA-UHFFFAOYSA-N
MW405.11 g/mol
LogP3.77
Rot. Bonds3

About 3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline

3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline (PubChem CID 43444090) has the molecular formula C13H11Br2NO2S and a molecular weight of 405.11 g/mol. Its IUPAC name is 3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline
PubChem CID43444090
Molecular FormulaC13H11Br2NO2S
Molecular Weight405.11 g/mol
Exact Mass402.89
IUPAC Name3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline
SMILESNc1cccc(Br)c1CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H11Br2NO2S/c14-9-4-6-10(7-5-9)19(17,18)8-11-12(15)2-1-3-13(11)16/h1-7H,8,16H2
InChIKeyXSSLTSTWHJCWFA-UHFFFAOYSA-N
XLogP3.77
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.11
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline
CID 55241680
3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 55101800
3-bromo-2-(propylsulfonylmethyl)aniline
CID 43444822
3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline
CID 43446209
3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline
CID 114790690
2-(benzenesulfonylmethyl)-1-bromo-3-nitrobenzene
CID 13256982
3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline
CID 63747178
3-bromo-2-[(4-bromophenyl)methoxymethyl]aniline
CID 82828141
3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
CID 43349648
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
3-(2-amino-6-bromophenyl)propanoic acid
CID 83853286
[4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine
CID 64696775

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline?
The IUPAC name of 3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline (CID 43444090) is 3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline?
The canonical SMILES for 3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline is Nc1cccc(Br)c1CS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline?
The InChIKey is XSSLTSTWHJCWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO2S/c14-9-4-6-10(7-5-9)19(17,18)8-11-12(15)2-1-3-13(11)16/h1-7H,8,16H2.
What are the key properties of 3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline?
3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline has a molecular weight of 405.11 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 43444090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).