2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline

C15H16BrNO2S — CID 115558441

IUPAC2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
SMILESCc1cccc(CS(=O)(=O)Cc2ccc(Br)c(N)c2)c1
InChIInChI=1S/C15H16BrNO2S/c1-11-3-2-4-12(7-11)9-20(18,19)10-13-5-6-14(16)15(17)8-13/h2-8H,9-10,17H2,1H3
InChIKeySTZAIQKINNFDIJ-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.45
Rot. Bonds4

About 2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline

2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline (PubChem CID 115558441) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
PubChem CID115558441
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
SMILESCc1cccc(CS(=O)(=O)Cc2ccc(Br)c(N)c2)c1
InChIInChI=1S/C15H16BrNO2S/c1-11-3-2-4-12(7-11)9-20(18,19)10-13-5-6-14(16)15(17)8-13/h2-8H,9-10,17H2,1H3
InChIKeySTZAIQKINNFDIJ-UHFFFAOYSA-N
XLogP3.45
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.45
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-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
CID 62769862
2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline
CID 115558413
methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate
CID 113335433
2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline
CID 62772139
2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
CID 66221981
3,5-dimethyl-2-[(3-methylphenyl)methylsulfonylmethyl]pyridin-4-amine
CID 103183550
1-methyl-4-[(3-methylphenyl)methylsulfonylmethyl]pyridin-2-one
CID 75461654
5-(ethylsulfonylmethyl)-2-methylaniline
CID 117221652
3-[(3-methylphenyl)methylsulfonyl]aniline
CID 81180300
2-methyl-5-[2-(3-methylphenyl)ethyl]aniline
CID 143291717
3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 47206585
1-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanamine
CID 64674060

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline?
The IUPAC name of 2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline (CID 115558441) is 2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline.
What is the SMILES notation for 2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline?
The canonical SMILES for 2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline is Cc1cccc(CS(=O)(=O)Cc2ccc(Br)c(N)c2)c1.
What is the InChIKey of 2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline?
The InChIKey is STZAIQKINNFDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-11-3-2-4-12(7-11)9-20(18,19)10-13-5-6-14(16)15(17)8-13/h2-8H,9-10,17H2,1H3.
What are the key properties of 2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline?
2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline has a molecular weight of 354.27 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline is sourced from PubChem (CID 115558441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).