ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate

C18H28N4O4S — CID 67836192

IUPACethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate
SMILESCCCC[C@H](NS(=O)(=O)CCCc1nccc2[nH]c(C)nc12)C(=O)OCC
InChIInChI=1S/C18H28N4O4S/c1-4-6-8-16(18(23)26-5-2)22-27(24,25)12-7-9-14-17-15(10-11-19-14)20-13(3)21-17/h10-11,16,22H,4-9,12H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyLFSVXAFLFYVENM-INIZCTEOSA-N
MW396.51 g/mol
LogP2.24
Rot. Bonds11

About ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate

ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate (PubChem CID 67836192) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate
PubChem CID67836192
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Nameethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate
SMILESCCCC[C@H](NS(=O)(=O)CCCc1nccc2[nH]c(C)nc12)C(=O)OCC
InChIInChI=1S/C18H28N4O4S/c1-4-6-8-16(18(23)26-5-2)22-27(24,25)12-7-9-14-17-15(10-11-19-14)20-13(3)21-17/h10-11,16,22H,4-9,12H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyLFSVXAFLFYVENM-INIZCTEOSA-N
XLogP2.24
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate?
The IUPAC name of ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate (CID 67836192) is ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate?
The canonical SMILES for ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate is CCCC[C@H](NS(=O)(=O)CCCc1nccc2[nH]c(C)nc12)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate?
The InChIKey is LFSVXAFLFYVENM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-4-6-8-16(18(23)26-5-2)22-27(24,25)12-7-9-14-17-15(10-11-19-14)20-13(3)21-17/h10-11,16,22H,4-9,12H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate?
ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate has a molecular weight of 396.51 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate is sourced from PubChem (CID 67836192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).