N-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide

C15H20BrF3N2O3S — CID 68850536

IUPACN-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
SMILESNCC1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C15H20BrF3N2O3S/c16-12-5-6-14(13(7-12)24-15(17,18)19)25(22,23)21-9-11-3-1-10(8-20)2-4-11/h5-7,10-11,21H,1-4,8-9,20H2
InChIKeyQIYCOIFSDUHKTP-UHFFFAOYSA-N
MW445.30 g/mol
LogP3.39
Rot. Bonds6

About N-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide

N-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 68850536) has the molecular formula C15H20BrF3N2O3S and a molecular weight of 445.30 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID68850536
Molecular FormulaC15H20BrF3N2O3S
Molecular Weight445.30 g/mol
Exact Mass444.03
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
SMILESNCC1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C15H20BrF3N2O3S/c16-12-5-6-14(13(7-12)24-15(17,18)19)25(22,23)21-9-11-3-1-10(8-20)2-4-11/h5-7,10-11,21H,1-4,8-9,20H2
InChIKeyQIYCOIFSDUHKTP-UHFFFAOYSA-N
XLogP3.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide (CID 68850536) is N-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide is NCC1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is QIYCOIFSDUHKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2O3S/c16-12-5-6-14(13(7-12)24-15(17,18)19)25(22,23)21-9-11-3-1-10(8-20)2-4-11/h5-7,10-11,21H,1-4,8-9,20H2.
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
N-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 445.30 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methyl]-4-bromo-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 68850536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).