ethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate

C22H24ClN5O4S — CID 2972664

IUPACethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN5O4S/c1-2-32-22(29)28-13-11-16(12-14-28)24-20-21(26-19-6-4-3-5-18(19)25-20)27-33(30,31)17-9-7-15(23)8-10-17/h3-10,16H,2,11-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyWKVPOCJWCZSIQB-UHFFFAOYSA-N
MW489.99 g/mol
LogP4.12
Rot. Bonds6

About ethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 2972664) has the molecular formula C22H24ClN5O4S and a molecular weight of 489.99 g/mol. Its IUPAC name is ethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate
PubChem CID2972664
Molecular FormulaC22H24ClN5O4S
Molecular Weight489.99 g/mol
Exact Mass489.12
IUPAC Nameethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN5O4S/c1-2-32-22(29)28-13-11-16(12-14-28)24-20-21(26-19-6-4-3-5-18(19)25-20)27-33(30,31)17-9-7-15(23)8-10-17/h3-10,16H,2,11-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyWKVPOCJWCZSIQB-UHFFFAOYSA-N
XLogP4.12
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate (CID 2972664) is ethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is WKVPOCJWCZSIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4S/c1-2-32-22(29)28-13-11-16(12-14-28)24-20-21(26-19-6-4-3-5-18(19)25-20)27-33(30,31)17-9-7-15(23)8-10-17/h3-10,16H,2,11-14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of ethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 489.99 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 2972664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).