5-bromo-2-methylsulfonylaniline;ethane

C9H14BrNO2S — CID 145185380

IUPAC5-bromo-2-methylsulfonylaniline;ethane
SMILESCC.CS(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C7H8BrNO2S.C2H6/c1-12(10,11)7-3-2-5(8)4-6(7)9;1-2/h2-4H,9H2,1H3;1-2H3
InChIKeySHNWALCGQPQNEB-UHFFFAOYSA-N
MW280.19 g/mol
LogP2.46
Rot. Bonds1

About 5-bromo-2-methylsulfonylaniline;ethane

5-bromo-2-methylsulfonylaniline;ethane (PubChem CID 145185380) has the molecular formula C9H14BrNO2S and a molecular weight of 280.19 g/mol. Its IUPAC name is 5-bromo-2-methylsulfonylaniline;ethane.

Molecular Properties

Compound Name5-bromo-2-methylsulfonylaniline;ethane
PubChem CID145185380
Molecular FormulaC9H14BrNO2S
Molecular Weight280.19 g/mol
Exact Mass278.99
IUPAC Name5-bromo-2-methylsulfonylaniline;ethane
SMILESCC.CS(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C7H8BrNO2S.C2H6/c1-12(10,11)7-3-2-5(8)4-6(7)9;1-2/h2-4H,9H2,1H3;1-2H3
InChIKeySHNWALCGQPQNEB-UHFFFAOYSA-N
XLogP2.46
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 52.46
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

4-methylsulfonylbenzene-1,3-diamine
CID 67023137
2-amino-4-bromo-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 43257152
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
5-fluoro-2-methylsulfonylaniline
CID 22567345
5-bromo-2-butan-2-ylsulfonylaniline
CID 81185112
2-amino-4-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64629578
4,6-bis(methylsulfonyl)benzene-1,3-diamine
CID 177497967
4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene
CID 68517408
3-amino-4-methylsulfonylbenzenesulfonyl fluoride
CID 44725262
5-bromo-2-(methylsulfonylmethyl)aniline
CID 58656521
5-bromo-2-[(3,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185457
5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81184257

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylsulfonylaniline;ethane?
The IUPAC name of 5-bromo-2-methylsulfonylaniline;ethane (CID 145185380) is 5-bromo-2-methylsulfonylaniline;ethane.
What is the SMILES notation for 5-bromo-2-methylsulfonylaniline;ethane?
The canonical SMILES for 5-bromo-2-methylsulfonylaniline;ethane is CC.CS(=O)(=O)c1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-methylsulfonylaniline;ethane?
The InChIKey is SHNWALCGQPQNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S.C2H6/c1-12(10,11)7-3-2-5(8)4-6(7)9;1-2/h2-4H,9H2,1H3;1-2H3.
What are the key properties of 5-bromo-2-methylsulfonylaniline;ethane?
5-bromo-2-methylsulfonylaniline;ethane has a molecular weight of 280.19 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfonylaniline;ethane is sourced from PubChem (CID 145185380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).