methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate

C23H23N3O5S — CID 10456579

IUPACmethyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CS(C)(=O)=O)cc1
InChIInChI=1S/C23H23N3O5S/c1-31-23(28)19-7-4-3-6-18(19)17-11-9-16(10-12-17)14-25-22-20(8-5-13-24-22)26-21(27)15-32(2,29)30/h3-13H,14-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyWIFFLOZHWDVEPJ-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.13
Rot. Bonds8

About methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate

methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate (PubChem CID 10456579) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
PubChem CID10456579
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Namemethyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CS(C)(=O)=O)cc1
InChIInChI=1S/C23H23N3O5S/c1-31-23(28)19-7-4-3-6-18(19)17-11-9-16(10-12-17)14-25-22-20(8-5-13-24-22)26-21(27)15-32(2,29)30/h3-13H,14-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyWIFFLOZHWDVEPJ-UHFFFAOYSA-N
XLogP3.13
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 10024116
methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate
CID 58657346
2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide
CID 10026678
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275
methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride
CID 141081595
methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate
CID 58657334
methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate
CID 10456034
methyl 2-[2-oxo-2-(2-phenylanilino)ethoxy]benzoate
CID 7763998
methyl 4-[[(2-methyl-3-pyridinyl)amino]methyl]benzoate
CID 79041701
methyl 4-[[(3-methyl-2-pyridinyl)amino]methyl]benzoate
CID 83316546
methyl 2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxylate
CID 60724684
2-[(4-ethylphenyl)methylamino]pyridine-3-carboxylic acid
CID 106900004

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate (CID 10456579) is methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CS(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate?
The InChIKey is WIFFLOZHWDVEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-31-23(28)19-7-4-3-6-18(19)17-11-9-16(10-12-17)14-25-22-20(8-5-13-24-22)26-21(27)15-32(2,29)30/h3-13H,14-15H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate?
methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate has a molecular weight of 453.52 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 10456579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).