5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

C11H14BrF3N2O2S2 — CID 106433770

IUPAC5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H14BrF3N2O2S2/c1-7-9(12)4-8(6-16)5-10(7)21(18,19)17-2-3-20-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3
InChIKeyLKZQOGUCOWKTLW-UHFFFAOYSA-N
MW407.28 g/mol
LogP2.75
Rot. Bonds6

About 5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 106433770) has the molecular formula C11H14BrF3N2O2S2 and a molecular weight of 407.28 g/mol. Its IUPAC name is 5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID106433770
Molecular FormulaC11H14BrF3N2O2S2
Molecular Weight407.28 g/mol
Exact Mass405.96
IUPAC Name5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H14BrF3N2O2S2/c1-7-9(12)4-8(6-16)5-10(7)21(18,19)17-2-3-20-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3
InChIKeyLKZQOGUCOWKTLW-UHFFFAOYSA-N
XLogP2.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433714
5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059205
4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433784
5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 106017604
4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106430233
5-(aminomethyl)-3-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 106054607
5-(aminomethyl)-3-bromo-2-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106411171
2-amino-4-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106425720
3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433696
5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 81481745
5-(aminomethyl)-3-bromo-2-methyl-N-phenylbenzenesulfonamide
CID 81488210
5-(aminomethyl)-3-bromo-2-methyl-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 106051610

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (CID 106433770) is 5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is Cc1c(Br)cc(CN)cc1S(=O)(=O)NCCSC(F)(F)F.
What is the InChIKey of 5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is LKZQOGUCOWKTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2O2S2/c1-7-9(12)4-8(6-16)5-10(7)21(18,19)17-2-3-20-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3.
What are the key properties of 5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 407.28 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106433770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).