N-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide

C26H27N7O4S — CID 24992463

IUPACN-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)cc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C26H27N7O4S/c1-32-10-12-33(13-11-32)26(34)18-14-19(16-20(15-18)37-2)28-24-25(30-23-8-4-3-7-22(23)29-24)31-38(35,36)21-6-5-9-27-17-21/h3-9,14-17H,10-13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyZTLGAYSVVFMYOC-UHFFFAOYSA-N
MW533.61 g/mol
LogP2.97
Rot. Bonds7

About N-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide

N-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide (PubChem CID 24992463) has the molecular formula C26H27N7O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
PubChem CID24992463
Molecular FormulaC26H27N7O4S
Molecular Weight533.61 g/mol
Exact Mass533.18
IUPAC NameN-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)cc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C26H27N7O4S/c1-32-10-12-33(13-11-32)26(34)18-14-19(16-20(15-18)37-2)28-24-25(30-23-8-4-3-7-22(23)29-24)31-38(35,36)21-6-5-9-27-17-21/h3-9,14-17H,10-13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyZTLGAYSVVFMYOC-UHFFFAOYSA-N
XLogP2.97
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

CID 1598211
CID 1598211
CID 1220861
CID 1220861
CID 2178925
CID 2178925
CID 24884531
CID 24884531
CID 24992461
CID 24992461
CID 24992798
CID 24992798
CID 24993117
CID 24993117
CID 24993122
CID 24993122
CID 24993450
CID 24993450
CID 24995631
CID 24995631
CID 24996270
CID 24996270
CID 24996274
CID 24996274

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide (CID 24992463) is N-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)cc(C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of N-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The InChIKey is ZTLGAYSVVFMYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4S/c1-32-10-12-33(13-11-32)26(34)18-14-19(16-20(15-18)37-2)28-24-25(30-23-8-4-3-7-22(23)29-24)31-38(35,36)21-6-5-9-27-17-21/h3-9,14-17H,10-13H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of N-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
N-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide has a molecular weight of 533.61 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 24992463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).