methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate

C27H25N3O5S — CID 69497132

IUPACmethyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccccc1-c1cccc(Oc2cc(NS(C)(=O)=O)cc(-c3cccc(CN)c3)c2)n1
InChIInChI=1S/C27H25N3O5S/c1-34-27(31)24-10-4-3-9-23(24)25-11-6-12-26(29-25)35-22-15-20(14-21(16-22)30-36(2,32)33)19-8-5-7-18(13-19)17-28/h3-16,30H,17,28H2,1-2H3
InChIKeyFXYXGRGLAGMWOC-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.82
Rot. Bonds8

About methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate

methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate (PubChem CID 69497132) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate
PubChem CID69497132
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Namemethyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccccc1-c1cccc(Oc2cc(NS(C)(=O)=O)cc(-c3cccc(CN)c3)c2)n1
InChIInChI=1S/C27H25N3O5S/c1-34-27(31)24-10-4-3-9-23(24)25-11-6-12-26(29-25)35-22-15-20(14-21(16-22)30-36(2,32)33)19-8-5-7-18(13-19)17-28/h3-16,30H,17,28H2,1-2H3
InChIKeyFXYXGRGLAGMWOC-UHFFFAOYSA-N
XLogP4.82
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate with MolForge

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Related Compounds

2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid
CID 69496588
2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride
CID 69496892
2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride
CID 69496405
2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid
CID 69496372
2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid
CID 69497026
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
methyl 2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]benzoate
CID 139560996
methyl 4-[3-(methanesulfonamido)phenyl]-2-methoxybenzoate
CID 68527353
N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate
CID 69496267
methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
CID 122364093
1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride
CID 69496075

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate?
The IUPAC name of methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate (CID 69497132) is methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate is COC(=O)c1ccccc1-c1cccc(Oc2cc(NS(C)(=O)=O)cc(-c3cccc(CN)c3)c2)n1.
What is the InChIKey of methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate?
The InChIKey is FXYXGRGLAGMWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-34-27(31)24-10-4-3-9-23(24)25-11-6-12-26(29-25)35-22-15-20(14-21(16-22)30-36(2,32)33)19-8-5-7-18(13-19)17-28/h3-16,30H,17,28H2,1-2H3.
What are the key properties of methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate?
methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate has a molecular weight of 503.58 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate is sourced from PubChem (CID 69497132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).