methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate

C28H27N3O4S — CID 54361077

IUPACmethyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CN(Cc2ccc(-c3cccnc3)cc2)S(=O)(=O)c2ccccn2)c1
InChIInChI=1S/C28H27N3O4S/c1-35-28(32)15-12-22-6-4-7-24(18-22)21-31(36(33,34)27-9-2-3-17-30-27)20-23-10-13-25(14-11-23)26-8-5-16-29-19-26/h2-11,13-14,16-19H,12,15,20-21H2,1H3
InChIKeyUMNQCRQBFXQBES-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.64
Rot. Bonds10

About methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate

methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate (PubChem CID 54361077) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate
PubChem CID54361077
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Namemethyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CN(Cc2ccc(-c3cccnc3)cc2)S(=O)(=O)c2ccccn2)c1
InChIInChI=1S/C28H27N3O4S/c1-35-28(32)15-12-22-6-4-7-24(18-22)21-31(36(33,34)27-9-2-3-17-30-27)20-23-10-13-25(14-11-23)26-8-5-16-29-19-26/h2-11,13-14,16-19H,12,15,20-21H2,1H3
InChIKeyUMNQCRQBFXQBES-UHFFFAOYSA-N
XLogP4.64
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate with MolForge

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Related Compounds

methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate
CID 150493068
hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 158726369
methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate
CID 54252944
3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 18376209
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
N-benzyl-N-pyridin-2-ylsulfonylacetamide
CID 102301715
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 118690010
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
N-methyl-3-(4-pyridin-3-ylphenyl)propanamide
CID 58452186
methyl 3-[4-[(3-pyridin-2-ylphenyl)methoxy]phenyl]propanoate
CID 23159922
methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
CID 89404770
2-[[6-[[[4-(4-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 118689913

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate (CID 54361077) is methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate is COC(=O)CCc1cccc(CN(Cc2ccc(-c3cccnc3)cc2)S(=O)(=O)c2ccccn2)c1.
What is the InChIKey of methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate?
The InChIKey is UMNQCRQBFXQBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-35-28(32)15-12-22-6-4-7-24(18-22)21-31(36(33,34)27-9-2-3-17-30-27)20-23-10-13-25(14-11-23)26-8-5-16-29-19-26/h2-11,13-14,16-19H,12,15,20-21H2,1H3.
What are the key properties of methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate?
methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate has a molecular weight of 501.61 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate is sourced from PubChem (CID 54361077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).