3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide

C27H31ClN6O4S — CID 143442910

IUPAC3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)C2C=C(C(=O)NC(C)CN(C)C)C=CC2)c1
InChIInChI=1S/C27H31ClN6O4S/c1-17(16-34(2)3)29-27(35)18-8-7-9-20(14-18)39(36,37)33-26-25(30-22-10-5-6-11-23(22)31-26)32-24-15-19(38-4)12-13-21(24)28/h5-8,10-15,17,20H,9,16H2,1-4H3,(H,29,35)(H,30,32)(H,31,33)
InChIKeyMSNPUVBSXHOGJB-UHFFFAOYSA-N
MW571.10 g/mol
LogP4.10
Rot. Bonds10

About 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide

3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 143442910) has the molecular formula C27H31ClN6O4S and a molecular weight of 571.10 g/mol. Its IUPAC name is 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID143442910
Molecular FormulaC27H31ClN6O4S
Molecular Weight571.10 g/mol
Exact Mass570.18
IUPAC Name3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)C2C=C(C(=O)NC(C)CN(C)C)C=CC2)c1
InChIInChI=1S/C27H31ClN6O4S/c1-17(16-34(2)3)29-27(35)18-8-7-9-20(14-18)39(36,37)33-26-25(30-22-10-5-6-11-23(22)31-26)32-24-15-19(38-4)12-13-21(24)28/h5-8,10-15,17,20H,9,16H2,1-4H3,(H,29,35)(H,30,32)(H,31,33)
InChIKeyMSNPUVBSXHOGJB-UHFFFAOYSA-N
XLogP4.10
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.10
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide (CID 143442910) is 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide is COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)C2C=C(C(=O)NC(C)CN(C)C)C=CC2)c1.
What is the InChIKey of 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is MSNPUVBSXHOGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O4S/c1-17(16-34(2)3)29-27(35)18-8-7-9-20(14-18)39(36,37)33-26-25(30-22-10-5-6-11-23(22)31-26)32-24-15-19(38-4)12-13-21(24)28/h5-8,10-15,17,20H,9,16H2,1-4H3,(H,29,35)(H,30,32)(H,31,33).
What are the key properties of 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 571.10 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[1-(dimethylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 143442910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).