methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane

C18H22BrNO3S — CID 159401826

IUPACmethyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane
SMILESCOC(=O)c1ccc(CN[C@H](CO)c2ccc(C)cc2)c(Br)c1.S
InChIInChI=1S/C18H20BrNO3.H2S/c1-12-3-5-13(6-4-12)17(11-21)20-10-15-8-7-14(9-16(15)19)18(22)23-2;/h3-9,17,20-21H,10-11H2,1-2H3;1H2/t17-;/m1./s1
InChIKeyLNKZPLCOXZYCKX-UNTBIKODSA-N
MW412.35 g/mol
LogP3.48
Rot. Bonds6

About methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane

methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane (PubChem CID 159401826) has the molecular formula C18H22BrNO3S and a molecular weight of 412.35 g/mol. Its IUPAC name is methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane
PubChem CID159401826
Molecular FormulaC18H22BrNO3S
Molecular Weight412.35 g/mol
Exact Mass411.05
IUPAC Namemethyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane
SMILESCOC(=O)c1ccc(CN[C@H](CO)c2ccc(C)cc2)c(Br)c1.S
InChIInChI=1S/C18H20BrNO3.H2S/c1-12-3-5-13(6-4-12)17(11-21)20-10-15-8-7-14(9-16(15)19)18(22)23-2;/h3-9,17,20-21H,10-11H2,1-2H3;1H2/t17-;/m1./s1
InChIKeyLNKZPLCOXZYCKX-UNTBIKODSA-N
XLogP3.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane with MolForge

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Related Compounds

methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate
CID 166798397
3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122437680
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid
CID 122437638
methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate
CID 122439490
methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 102766596
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
CID 122437712
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
CID 106344845
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane?
The IUPAC name of methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane (CID 159401826) is methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane.
What is the SMILES notation for methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane?
The canonical SMILES for methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane is COC(=O)c1ccc(CN[C@H](CO)c2ccc(C)cc2)c(Br)c1.S.
What is the InChIKey of methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane?
The InChIKey is LNKZPLCOXZYCKX-UNTBIKODSA-N. The full InChI is InChI=1S/C18H20BrNO3.H2S/c1-12-3-5-13(6-4-12)17(11-21)20-10-15-8-7-14(9-16(15)19)18(22)23-2;/h3-9,17,20-21H,10-11H2,1-2H3;1H2/t17-;/m1./s1.
What are the key properties of methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane?
methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane has a molecular weight of 412.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane is sourced from PubChem (CID 159401826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).