propan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate

C25H23ClN4O4S — CID 1015892

IUPACpropan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate
SMILESCc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C(=O)OC(C)C)cc3)nc2c1
InChIInChI=1S/C25H23ClN4O4S/c1-15(2)34-25(31)17-5-9-19(10-6-17)27-23-24(28-21-13-4-16(3)14-22(21)29-23)30-35(32,33)20-11-7-18(26)8-12-20/h4-15H,1-3H3,(H,27,29)(H,28,30)
InChIKeyUCWQFBQOUVZARB-UHFFFAOYSA-N
MW511.00 g/mol
LogP5.70
Rot. Bonds7

About propan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate

propan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate (PubChem CID 1015892) has the molecular formula C25H23ClN4O4S and a molecular weight of 511.00 g/mol. Its IUPAC name is propan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate
PubChem CID1015892
Molecular FormulaC25H23ClN4O4S
Molecular Weight511.00 g/mol
Exact Mass510.11
IUPAC Namepropan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate
SMILESCc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C(=O)OC(C)C)cc3)nc2c1
InChIInChI=1S/C25H23ClN4O4S/c1-15(2)34-25(31)17-5-9-19(10-6-17)27-23-24(28-21-13-4-16(3)14-22(21)29-23)30-35(32,33)20-11-7-18(26)8-12-20/h4-15H,1-3H3,(H,27,29)(H,28,30)
InChIKeyUCWQFBQOUVZARB-UHFFFAOYSA-N
XLogP5.70
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.00
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate (CID 1015892) is propan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate is Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C(=O)OC(C)C)cc3)nc2c1.
What is the InChIKey of propan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate?
The InChIKey is UCWQFBQOUVZARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-15(2)34-25(31)17-5-9-19(10-6-17)27-23-24(28-21-13-4-16(3)14-22(21)29-23)30-35(32,33)20-11-7-18(26)8-12-20/h4-15H,1-3H3,(H,27,29)(H,28,30).
What are the key properties of propan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate?
propan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate has a molecular weight of 511.00 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-[(4-chlorophenyl)sulfonylamino]-7-methylquinoxalin-2-yl]amino]benzoate is sourced from PubChem (CID 1015892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).