ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate

C25H27N5O4S — CID 11060082

IUPACethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N)cc1)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C25H27N5O4S/c1-3-34-25(31)22(14-18-4-8-20(26)9-5-18)29-35(32,33)21-10-6-19(7-11-21)16-30-17(2)28-23-15-27-13-12-24(23)30/h4-13,15,22,29H,3,14,16,26H2,1-2H3/t22-/m0/s1
InChIKeyNJPIVERPPKGFJN-QFIPXVFZSA-N
MW493.59 g/mol
LogP2.82
Rot. Bonds9

About ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate

ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate (PubChem CID 11060082) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate
PubChem CID11060082
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Nameethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N)cc1)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C25H27N5O4S/c1-3-34-25(31)22(14-18-4-8-20(26)9-5-18)29-35(32,33)21-10-6-19(7-11-21)16-30-17(2)28-23-15-27-13-12-24(23)30/h4-13,15,22,29H,3,14,16,26H2,1-2H3/t22-/m0/s1
InChIKeyNJPIVERPPKGFJN-QFIPXVFZSA-N
XLogP2.82
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate?
The IUPAC name of ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate (CID 11060082) is ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate?
The canonical SMILES for ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate is CCOC(=O)[C@H](Cc1ccc(N)cc1)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate?
The InChIKey is NJPIVERPPKGFJN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-3-34-25(31)22(14-18-4-8-20(26)9-5-18)29-35(32,33)21-10-6-19(7-11-21)16-30-17(2)28-23-15-27-13-12-24(23)30/h4-13,15,22,29H,3,14,16,26H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate?
ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate has a molecular weight of 493.59 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 11060082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).