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

C19H28N4O4S — CID 138595330

IUPACethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCNS(=O)(=O)CC1CCC(Nc2c(C(=O)OCC)cnc3[nH]ccc23)CC1
InChIInChI=1S/C19H28N4O4S/c1-3-22-28(25,26)12-13-5-7-14(8-6-13)23-17-15-9-10-20-18(15)21-11-16(17)19(24)27-4-2/h9-11,13-14,22H,3-8,12H2,1-2H3,(H2,20,21,23)
InChIKeyNFVPTQSDRGIRCG-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.65
Rot. Bonds8

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

ethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595330) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is ethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595330
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Nameethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCNS(=O)(=O)CC1CCC(Nc2c(C(=O)OCC)cnc3[nH]ccc23)CC1
InChIInChI=1S/C19H28N4O4S/c1-3-22-28(25,26)12-13-5-7-14(8-6-13)23-17-15-9-10-20-18(15)21-11-16(17)19(24)27-4-2/h9-11,13-14,22H,3-8,12H2,1-2H3,(H2,20,21,23)
InChIKeyNFVPTQSDRGIRCG-UHFFFAOYSA-N
XLogP2.65
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595330) is ethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCNS(=O)(=O)CC1CCC(Nc2c(C(=O)OCC)cnc3[nH]ccc23)CC1.
What is the InChIKey of ethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is NFVPTQSDRGIRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-3-22-28(25,26)12-13-5-7-14(8-6-13)23-17-15-9-10-20-18(15)21-11-16(17)19(24)27-4-2/h9-11,13-14,22H,3-8,12H2,1-2H3,(H2,20,21,23).
What are the key properties of ethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(ethylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).