4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline

C14H13BrClNO2S — CID 83169873

IUPAC4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline
SMILESCS(=O)(=O)c1cccc(Cl)c1CNc1ccc(Br)cc1
InChIInChI=1S/C14H13BrClNO2S/c1-20(18,19)14-4-2-3-13(16)12(14)9-17-11-7-5-10(15)6-8-11/h2-8,17H,9H2,1H3
InChIKeyGFGUJXIVDMJWTM-UHFFFAOYSA-N
MW374.69 g/mol
LogP4.12
Rot. Bonds4

About 4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline

4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline (PubChem CID 83169873) has the molecular formula C14H13BrClNO2S and a molecular weight of 374.69 g/mol. Its IUPAC name is 4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline
PubChem CID83169873
Molecular FormulaC14H13BrClNO2S
Molecular Weight374.69 g/mol
Exact Mass372.95
IUPAC Name4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline
SMILESCS(=O)(=O)c1cccc(Cl)c1CNc1ccc(Br)cc1
InChIInChI=1S/C14H13BrClNO2S/c1-20(18,19)14-4-2-3-13(16)12(14)9-17-11-7-5-10(15)6-8-11/h2-8,17H,9H2,1H3
InChIKeyGFGUJXIVDMJWTM-UHFFFAOYSA-N
XLogP4.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline (CID 83169873) is 4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline is CS(=O)(=O)c1cccc(Cl)c1CNc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline?
The InChIKey is GFGUJXIVDMJWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2S/c1-20(18,19)14-4-2-3-13(16)12(14)9-17-11-7-5-10(15)6-8-11/h2-8,17H,9H2,1H3.
What are the key properties of 4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline?
4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline has a molecular weight of 374.69 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline is sourced from PubChem (CID 83169873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).