methyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C18H26N4O4S — CID 138595439

IUPACmethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCNS(=O)(=O)CC1CCC(Nc2c(C(=O)OC)cnc3[nH]ccc23)CC1
InChIInChI=1S/C18H26N4O4S/c1-3-21-27(24,25)11-12-4-6-13(7-5-12)22-16-14-8-9-19-17(14)20-10-15(16)18(23)26-2/h8-10,12-13,21H,3-7,11H2,1-2H3,(H2,19,20,22)
InChIKeyHGGIPDOMMIRRQY-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.26
Rot. Bonds7

About methyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595439) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is methyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595439
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Namemethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCNS(=O)(=O)CC1CCC(Nc2c(C(=O)OC)cnc3[nH]ccc23)CC1
InChIInChI=1S/C18H26N4O4S/c1-3-21-27(24,25)11-12-4-6-13(7-5-12)22-16-14-8-9-19-17(14)20-10-15(16)18(23)26-2/h8-10,12-13,21H,3-7,11H2,1-2H3,(H2,19,20,22)
InChIKeyHGGIPDOMMIRRQY-UHFFFAOYSA-N
XLogP2.26
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595439) is methyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCNS(=O)(=O)CC1CCC(Nc2c(C(=O)OC)cnc3[nH]ccc23)CC1.
What is the InChIKey of methyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is HGGIPDOMMIRRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-3-21-27(24,25)11-12-4-6-13(7-5-12)22-16-14-8-9-19-17(14)20-10-15(16)18(23)26-2/h8-10,12-13,21H,3-7,11H2,1-2H3,(H2,19,20,22).
What are the key properties of methyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).