3-bromo-4-(butylsulfonylmethyl)aniline

C11H16BrNO2S — CID 60795969

IUPAC3-bromo-4-(butylsulfonylmethyl)aniline
SMILESCCCCS(=O)(=O)Cc1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNO2S/c1-2-3-6-16(14,15)8-9-4-5-10(13)7-11(9)12/h4-5,7H,2-3,6,8,13H2,1H3
InChIKeyHMRNOIOXSABENC-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.75
Rot. Bonds5

About 3-bromo-4-(butylsulfonylmethyl)aniline

3-bromo-4-(butylsulfonylmethyl)aniline (PubChem CID 60795969) has the molecular formula C11H16BrNO2S and a molecular weight of 306.22 g/mol. Its IUPAC name is 3-bromo-4-(butylsulfonylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(butylsulfonylmethyl)aniline
PubChem CID60795969
Molecular FormulaC11H16BrNO2S
Molecular Weight306.22 g/mol
Exact Mass305.01
IUPAC Name3-bromo-4-(butylsulfonylmethyl)aniline
SMILESCCCCS(=O)(=O)Cc1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNO2S/c1-2-3-6-16(14,15)8-9-4-5-10(13)7-11(9)12/h4-5,7H,2-3,6,8,13H2,1H3
InChIKeyHMRNOIOXSABENC-UHFFFAOYSA-N
XLogP2.75
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.75
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-(Methanesulfonylmethyl)aniline
CID 12843964
4-(2-Methanesulfonylethyl)aniline
CID 20294242
Benzenamine, 5-bromo-2-[(methylsulfonyl)methyl]-
CID 58656521
N-(3-bromophenyl)-1-phenylmethanesulfonamide
CID 772065
N-(3-bromophenyl)-1-(2-fluorophenyl)methanesulfonamide
CID 17741208
4-[(2-Methylpropane-2-sulfonyl)methyl]aniline
CID 43444348
N-(5-bromo-2-fluoro-4-methylphenyl)ethanesulfonamide
CID 118028252
N-[3-bromo-4-[(2,4-difluorophenyl)methyl]phenyl]ethanesulfonamide
CID 118030296
N-[3-bromo-4-(trifluoromethyl)phenyl]methanesulfonamide
CID 166522503
3-Bromo-4-((methylthio)methyl)aniline
CID 61024373
3-Bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline
CID 43444072
3-Bromo-2-[(3,4-difluorophenyl)sulfonylmethyl]aniline
CID 43444105

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(butylsulfonylmethyl)aniline?
The IUPAC name of 3-bromo-4-(butylsulfonylmethyl)aniline (CID 60795969) is 3-bromo-4-(butylsulfonylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-(butylsulfonylmethyl)aniline?
The canonical SMILES for 3-bromo-4-(butylsulfonylmethyl)aniline is CCCCS(=O)(=O)Cc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-(butylsulfonylmethyl)aniline?
The InChIKey is HMRNOIOXSABENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-2-3-6-16(14,15)8-9-4-5-10(13)7-11(9)12/h4-5,7H,2-3,6,8,13H2,1H3.
What are the key properties of 3-bromo-4-(butylsulfonylmethyl)aniline?
3-bromo-4-(butylsulfonylmethyl)aniline has a molecular weight of 306.22 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(butylsulfonylmethyl)aniline is sourced from PubChem (CID 60795969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).