N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide

C16H19BrN2O3S — CID 95274550

IUPACN-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide
SMILESC[C@@H](NCc1cc(Br)ccc1O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C16H19BrN2O3S/c1-11(18-10-13-9-14(17)5-8-16(13)20)12-3-6-15(7-4-12)19-23(2,21)22/h3-9,11,18-20H,10H2,1-2H3/t11-/m1/s1
InChIKeyMIGGHTIUURAWQB-LLVKDONJSA-N
MW399.31 g/mol
LogP3.38
Rot. Bonds6

About N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide

N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 95274550) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide
PubChem CID95274550
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC NameN-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide
SMILESC[C@@H](NCc1cc(Br)ccc1O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C16H19BrN2O3S/c1-11(18-10-13-9-14(17)5-8-16(13)20)12-3-6-15(7-4-12)19-23(2,21)22/h3-9,11,18-20H,10H2,1-2H3/t11-/m1/s1
InChIKeyMIGGHTIUURAWQB-LLVKDONJSA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
CID 51981416
2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
CID 103947939
2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol
CID 78921856
4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol
CID 103748774
4-bromo-2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 107737946
(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid
CID 102222171
4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 113229716
4-bromo-2-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 102675102
N-[4-hydroxy-3-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]acetamide
CID 125464014
4-bromo-2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103578117
4-bromo-2-[(pentan-2-ylamino)methyl]phenol
CID 103636959
4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 111448631

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide (CID 95274550) is N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide is C[C@@H](NCc1cc(Br)ccc1O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide?
The InChIKey is MIGGHTIUURAWQB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-11(18-10-13-9-14(17)5-8-16(13)20)12-3-6-15(7-4-12)19-23(2,21)22/h3-9,11,18-20H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide?
N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 399.31 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 95274550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).