4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline

C13H9BrClF2NO2S — CID 106273406

IUPAC4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline
SMILESNc1ccc(S(=O)(=O)Cc2c(F)ccc(Br)c2F)c(Cl)c1
InChIInChI=1S/C13H9BrClF2NO2S/c14-9-2-3-11(16)8(13(9)17)6-21(19,20)12-4-1-7(18)5-10(12)15/h1-5H,6,18H2
InChIKeyIWYNHQBQTHUCML-UHFFFAOYSA-N
MW396.64 g/mol
LogP3.94
Rot. Bonds3

About 4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline

4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline (PubChem CID 106273406) has the molecular formula C13H9BrClF2NO2S and a molecular weight of 396.64 g/mol. Its IUPAC name is 4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline.

Molecular Properties

Compound Name4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline
PubChem CID106273406
Molecular FormulaC13H9BrClF2NO2S
Molecular Weight396.64 g/mol
Exact Mass394.92
IUPAC Name4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline
SMILESNc1ccc(S(=O)(=O)Cc2c(F)ccc(Br)c2F)c(Cl)c1
InChIInChI=1S/C13H9BrClF2NO2S/c14-9-2-3-11(16)8(13(9)17)6-21(19,20)12-4-1-7(18)5-10(12)15/h1-5H,6,18H2
InChIKeyIWYNHQBQTHUCML-UHFFFAOYSA-N
XLogP3.94
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.64
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042381
1-bromo-2,4-difluoro-3-[(2-fluorophenyl)sulfonylmethyl]benzene
CID 106272385
3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042425
3-chloro-4-[(4-fluorophenyl)methylsulfonyl]aniline
CID 81182049
3-chloro-4-[(3-chlorophenyl)methylsulfonyl]aniline
CID 81182717
4-amino-2-chlorobenzenesulfonamide
CID 12533522
3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline
CID 81182142
2-(5-amino-2-chlorophenyl)-4-bromo-3-fluorobenzenesulfonamide
CID 69134797
3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
CID 81184275
3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
CID 102880035
2-(4-amino-2-chlorophenyl)sulfonyl-N-carbamoylacetamide
CID 81181899
1-(5-amino-2-bromophenyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272753

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline?
The IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline (CID 106273406) is 4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline.
What is the SMILES notation for 4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline?
The canonical SMILES for 4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline is Nc1ccc(S(=O)(=O)Cc2c(F)ccc(Br)c2F)c(Cl)c1.
What is the InChIKey of 4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline?
The InChIKey is IWYNHQBQTHUCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF2NO2S/c14-9-2-3-11(16)8(13(9)17)6-21(19,20)12-4-1-7(18)5-10(12)15/h1-5H,6,18H2.
What are the key properties of 4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline?
4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline has a molecular weight of 396.64 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline is sourced from PubChem (CID 106273406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).