methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate

C23H22N4O4S — CID 70283537

IUPACmethyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cn2cnc3cnccc32)cc1
InChIInChI=1S/C23H22N4O4S/c1-31-23(28)20(13-17-5-3-2-4-6-17)26-32(29,30)19-9-7-18(8-10-19)15-27-16-25-21-14-24-12-11-22(21)27/h2-12,14,16,20,26H,13,15H2,1H3/t20-/m0/s1
InChIKeyHHTYDKFAQUAXND-FQEVSTJZSA-N
MW450.52 g/mol
LogP2.54
Rot. Bonds8

About methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate

methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate (PubChem CID 70283537) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate
PubChem CID70283537
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Namemethyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cn2cnc3cnccc32)cc1
InChIInChI=1S/C23H22N4O4S/c1-31-23(28)20(13-17-5-3-2-4-6-17)26-32(29,30)19-9-7-18(8-10-19)15-27-16-25-21-14-24-12-11-22(21)27/h2-12,14,16,20,26H,13,15H2,1H3/t20-/m0/s1
InChIKeyHHTYDKFAQUAXND-FQEVSTJZSA-N
XLogP2.54
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate (CID 70283537) is methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cn2cnc3cnccc32)cc1.
What is the InChIKey of methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate?
The InChIKey is HHTYDKFAQUAXND-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-31-23(28)20(13-17-5-3-2-4-6-17)26-32(29,30)19-9-7-18(8-10-19)15-27-16-25-21-14-24-12-11-22(21)27/h2-12,14,16,20,26H,13,15H2,1H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate?
methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate has a molecular weight of 450.52 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 70283537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).