N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide

C9H11BrF2N2O2S — CID 62686253

IUPACN-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide
SMILESCN(CCN)S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C9H11BrF2N2O2S/c1-14(3-2-13)17(15,16)9-7(10)4-6(11)5-8(9)12/h4-5H,2-3,13H2,1H3
InChIKeyMBJCIXNAQXCPTL-UHFFFAOYSA-N
MW329.17 g/mol
LogP1.31
Rot. Bonds4

About N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide

N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide (PubChem CID 62686253) has the molecular formula C9H11BrF2N2O2S and a molecular weight of 329.17 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide
PubChem CID62686253
Molecular FormulaC9H11BrF2N2O2S
Molecular Weight329.17 g/mol
Exact Mass327.97
IUPAC NameN-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide
SMILESCN(CCN)S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C9H11BrF2N2O2S/c1-14(3-2-13)17(15,16)9-7(10)4-6(11)5-8(9)12/h4-5H,2-3,13H2,1H3
InChIKeyMBJCIXNAQXCPTL-UHFFFAOYSA-N
XLogP1.31
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide
CID 80670108
2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63274882
N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide
CID 107206320
2-bromo-4,6-difluoro-N-(2-hydroxyethyl)-N-propylbenzenesulfonamide
CID 61216060
2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79309748
2-[(2-bromo-4,6-difluorophenyl)sulfonyl-butylamino]acetamide
CID 61072716
N-(3-aminopropyl)-2-bromo-4-fluoro-N-methylbenzenesulfonamide
CID 115318995
2-bromo-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide
CID 83022882
2-bromo-4,6-difluorobenzenesulfonyl fluoride
CID 99939039
4-amino-2,6-difluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849886
4-amino-2,6-difluoro-N-methyl-N-pentylbenzenesulfonamide
CID 54888877
N-(3-aminopropyl)-4-bromo-3-fluoro-N-methylbenzenesulfonamide
CID 103829034

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide (CID 62686253) is N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide is CN(CCN)S(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide?
The InChIKey is MBJCIXNAQXCPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2N2O2S/c1-14(3-2-13)17(15,16)9-7(10)4-6(11)5-8(9)12/h4-5H,2-3,13H2,1H3.
What are the key properties of N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide?
N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide has a molecular weight of 329.17 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 62686253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).