2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide

C10H14BrFN2O2S — CID 102675065

IUPAC2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1cc(F)ccc1Br
InChIInChI=1S/C10H14BrFN2O2S/c1-13-17(15,16)5-4-14-7-8-6-9(12)2-3-10(8)11/h2-3,6,13-14H,4-5,7H2,1H3
InChIKeyANQXXWZDEHWDNO-UHFFFAOYSA-N
MW325.20 g/mol
LogP1.23
Rot. Bonds6

About 2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide

2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide (PubChem CID 102675065) has the molecular formula C10H14BrFN2O2S and a molecular weight of 325.20 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide
PubChem CID102675065
Molecular FormulaC10H14BrFN2O2S
Molecular Weight325.20 g/mol
Exact Mass323.99
IUPAC Name2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1cc(F)ccc1Br
InChIInChI=1S/C10H14BrFN2O2S/c1-13-17(15,16)5-4-14-7-8-6-9(12)2-3-10(8)11/h2-3,6,13-14H,4-5,7H2,1H3
InChIKeyANQXXWZDEHWDNO-UHFFFAOYSA-N
XLogP1.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 51.23
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

2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide
CID 102674833
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
CID 113287438
N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714
(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
CID 115777551
N-[(2-bromo-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 61068734
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine
CID 106451724
4-[(2-bromo-5-fluorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 61016220
(3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97102273
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide (CID 102675065) is 2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNCc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide?
The InChIKey is ANQXXWZDEHWDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrFN2O2S/c1-13-17(15,16)5-4-14-7-8-6-9(12)2-3-10(8)11/h2-3,6,13-14H,4-5,7H2,1H3.
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide?
2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide has a molecular weight of 325.20 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide is sourced from PubChem (CID 102675065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).