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

C22H26N4O4S — CID 67346060

IUPACethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N(c2c(N)cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26N4O4S/c1-2-30-22(27)15-8-10-16(11-9-15)26(31(28,29)17-6-4-3-5-7-17)20-18-12-13-24-21(18)25-14-19(20)23/h3-7,12-16H,2,8-11,23H2,1H3,(H,24,25)
InChIKeyYYBVUCQBBVCOSC-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.46
Rot. Bonds6

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

ethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate (PubChem CID 67346060) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate
PubChem CID67346060
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Nameethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N(c2c(N)cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26N4O4S/c1-2-30-22(27)15-8-10-16(11-9-15)26(31(28,29)17-6-4-3-5-7-17)20-18-12-13-24-21(18)25-14-19(20)23/h3-7,12-16H,2,8-11,23H2,1H3,(H,24,25)
InChIKeyYYBVUCQBBVCOSC-UHFFFAOYSA-N
XLogP3.46
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate (CID 67346060) is ethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N(c2c(N)cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is YYBVUCQBBVCOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-2-30-22(27)15-8-10-16(11-9-15)26(31(28,29)17-6-4-3-5-7-17)20-18-12-13-24-21(18)25-14-19(20)23/h3-7,12-16H,2,8-11,23H2,1H3,(H,24,25).
What are the key properties of ethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate?
ethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67346060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).