5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide

C14H22BrFN2O2S — CID 106018935

IUPAC5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1cc(Br)cc(CNC)c1F)C(C)C
InChIInChI=1S/C14H22BrFN2O2S/c1-5-12(9(2)3)18-21(19,20)13-7-11(15)6-10(8-17-4)14(13)16/h6-7,9,12,17-18H,5,8H2,1-4H3
InChIKeyHTQGVXRCEPURCS-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.02
Rot. Bonds7

About 5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide

5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide (PubChem CID 106018935) has the molecular formula C14H22BrFN2O2S and a molecular weight of 381.31 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
PubChem CID106018935
Molecular FormulaC14H22BrFN2O2S
Molecular Weight381.31 g/mol
Exact Mass380.06
IUPAC Name5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1cc(Br)cc(CNC)c1F)C(C)C
InChIInChI=1S/C14H22BrFN2O2S/c1-5-12(9(2)3)18-21(19,20)13-7-11(15)6-10(8-17-4)14(13)16/h6-7,9,12,17-18H,5,8H2,1-4H3
InChIKeyHTQGVXRCEPURCS-UHFFFAOYSA-N
XLogP3.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106065829
2-bromo-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)thiophene-3-sulfonamide
CID 106018991
2,4-dimethyl-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018965
5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058320
5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106032600
5-bromo-2-fluoro-3-(methylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide
CID 106070077
4-(methylaminomethyl)-N-(2-methylpentan-3-yl)-1H-pyrazole-5-sulfonamide
CID 106018839
5-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 71911226
2-chloro-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018832
5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 107124458
1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine
CID 114413990
5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106078892

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide (CID 106018935) is 5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide is CCC(NS(=O)(=O)c1cc(Br)cc(CNC)c1F)C(C)C.
What is the InChIKey of 5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide?
The InChIKey is HTQGVXRCEPURCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2O2S/c1-5-12(9(2)3)18-21(19,20)13-7-11(15)6-10(8-17-4)14(13)16/h6-7,9,12,17-18H,5,8H2,1-4H3.
What are the key properties of 5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide?
5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide has a molecular weight of 381.31 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106018935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).