5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide

C13H20BrFN2O2S — CID 106058320

IUPAC5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cc(Br)cc(CNC)c1F
InChIInChI=1S/C13H20BrFN2O2S/c1-3-4-5-6-17-20(18,19)12-8-11(14)7-10(9-16-2)13(12)15/h7-8,16-17H,3-6,9H2,1-2H3
InChIKeyDFEIURLYWRWUDL-UHFFFAOYSA-N
MW367.28 g/mol
LogP2.78
Rot. Bonds8

About 5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide

5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide (PubChem CID 106058320) has the molecular formula C13H20BrFN2O2S and a molecular weight of 367.28 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
PubChem CID106058320
Molecular FormulaC13H20BrFN2O2S
Molecular Weight367.28 g/mol
Exact Mass366.04
IUPAC Name5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cc(Br)cc(CNC)c1F
InChIInChI=1S/C13H20BrFN2O2S/c1-3-4-5-6-17-20(18,19)12-8-11(14)7-10(9-16-2)13(12)15/h7-8,16-17H,3-6,9H2,1-2H3
InChIKeyDFEIURLYWRWUDL-UHFFFAOYSA-N
XLogP2.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106032600
5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018935
3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 106017574
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide
CID 103077353
5-bromo-2-fluoro-3-(methylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide
CID 106070077
2-bromo-4-fluoro-N-pentylbenzenesulfonamide
CID 47257446
5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106065829
4-methyl-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058312
N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide
CID 105120214
1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine
CID 114413990

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide (CID 106058320) is 5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1cc(Br)cc(CNC)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide?
The InChIKey is DFEIURLYWRWUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2O2S/c1-3-4-5-6-17-20(18,19)12-8-11(14)7-10(9-16-2)13(12)15/h7-8,16-17H,3-6,9H2,1-2H3.
What are the key properties of 5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide?
5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide has a molecular weight of 367.28 g/mol, XLogP of 2.78, 8 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-pentylbenzenesulfonamide is sourced from PubChem (CID 106058320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).