1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide

C13H11BrF2N2O2S — CID 43256792

IUPAC1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide
SMILESNc1cccc(CS(=O)(=O)Nc2c(F)cc(F)cc2Br)c1
InChIInChI=1S/C13H11BrF2N2O2S/c14-11-5-9(15)6-12(16)13(11)18-21(19,20)7-8-2-1-3-10(17)4-8/h1-6,18H,7,17H2
InChIKeyPOQRHBKEYHYGRY-UHFFFAOYSA-N
MW377.21 g/mol
LogP3.25
Rot. Bonds4

About 1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide

1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide (PubChem CID 43256792) has the molecular formula C13H11BrF2N2O2S and a molecular weight of 377.21 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide
PubChem CID43256792
Molecular FormulaC13H11BrF2N2O2S
Molecular Weight377.21 g/mol
Exact Mass375.97
IUPAC Name1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide
SMILESNc1cccc(CS(=O)(=O)Nc2c(F)cc(F)cc2Br)c1
InChIInChI=1S/C13H11BrF2N2O2S/c14-11-5-9(15)6-12(16)13(11)18-21(19,20)7-8-2-1-3-10(17)4-8/h1-6,18H,7,17H2
InChIKeyPOQRHBKEYHYGRY-UHFFFAOYSA-N
XLogP3.25
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-N-(2,3,4-trifluorophenyl)methanesulfonamide
CID 43256402
5-amino-2-bromo-N-(2-bromo-4,6-difluorophenyl)benzenesulfonamide
CID 65201956
N-(2-bromo-4,6-difluorophenyl)propane-1-sulfonamide
CID 60640147
1-(3-aminophenyl)-N-(4-chlorophenyl)methanesulfonamide
CID 43255960
1-(3-aminophenyl)-N-(5-bromo-6-methyl-2-pyridinyl)methanesulfonamide
CID 79048786
1-(3-aminophenyl)-N-(3-fluoro-4-pyridinyl)methanesulfonamide
CID 107594674
1-(3-aminophenyl)-N-(5-bromo-2-pyridinyl)methanesulfonamide
CID 43256634
2-amino-N-(2-bromo-4,6-difluorophenyl)-6-methylbenzenesulfonamide
CID 43452545
3-amino-N-(2-bromo-4,6-difluorophenyl)-5-fluorobenzenesulfonamide
CID 63322042
1-(3-aminophenyl)-N-(2-methylphenyl)methanesulfonamide
CID 43256226
1-(3-aminophenyl)-N-pyridin-2-ylmethanesulfonamide
CID 43255711
N-(2-bromo-4,6-difluorophenyl)-2,6-dichlorobenzenesulfonamide
CID 112769161

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide (CID 43256792) is 1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide is Nc1cccc(CS(=O)(=O)Nc2c(F)cc(F)cc2Br)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide?
The InChIKey is POQRHBKEYHYGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O2S/c14-11-5-9(15)6-12(16)13(11)18-21(19,20)7-8-2-1-3-10(17)4-8/h1-6,18H,7,17H2.
What are the key properties of 1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide?
1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide has a molecular weight of 377.21 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-(2-bromo-4,6-difluorophenyl)methanesulfonamide is sourced from PubChem (CID 43256792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).