methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate

C21H24N4O4S — CID 67344111

IUPACmethyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24N4O4S/c1-29-21(26)14-7-9-15(10-8-14)24-19-17-11-12-25(20(17)23-13-18(19)22)30(27,28)16-5-3-2-4-6-16/h2-6,11-15H,7-10,22H2,1H3,(H,23,24)
InChIKeyWXKABWLQFRSIBL-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.00
Rot. Bonds5

About methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate

methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate (PubChem CID 67344111) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
PubChem CID67344111
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Namemethyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24N4O4S/c1-29-21(26)14-7-9-15(10-8-14)24-19-17-11-12-25(20(17)23-13-18(19)22)30(27,28)16-5-3-2-4-6-16/h2-6,11-15H,7-10,22H2,1H3,(H,23,24)
InChIKeyWXKABWLQFRSIBL-UHFFFAOYSA-N
XLogP3.00
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate (CID 67344111) is methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is WXKABWLQFRSIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-29-21(26)14-7-9-15(10-8-14)24-19-17-11-12-25(20(17)23-13-18(19)22)30(27,28)16-5-3-2-4-6-16/h2-6,11-15H,7-10,22H2,1H3,(H,23,24).
What are the key properties of methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67344111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).