N-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C23H26N6O5S2 — CID 24996600

IUPACN-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CCCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C23H26N6O5S2/c1-29-14-21(24-15-29)36(32,33)28-23-22(25-18-8-4-5-9-19(18)26-23)27-20-13-17(34-2)11-10-16(20)7-6-12-35(3,30)31/h4-5,8-11,13-15H,6-7,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyZEXHFUCNRRBYEQ-UHFFFAOYSA-N
MW530.63 g/mol
LogP2.89
Rot. Bonds10

About N-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

N-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 24996600) has the molecular formula C23H26N6O5S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID24996600
Molecular FormulaC23H26N6O5S2
Molecular Weight530.63 g/mol
Exact Mass530.14
IUPAC NameN-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CCCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C23H26N6O5S2/c1-29-14-21(24-15-29)36(32,33)28-23-22(25-18-8-4-5-9-19(18)26-23)27-20-13-17(34-2)11-10-16(20)7-6-12-35(3,30)31/h4-5,8-11,13-15H,6-7,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyZEXHFUCNRRBYEQ-UHFFFAOYSA-N
XLogP2.89
TPSA145.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 24996600) is N-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CCCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is ZEXHFUCNRRBYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S2/c1-29-14-21(24-15-29)36(32,33)28-23-22(25-18-8-4-5-9-19(18)26-23)27-20-13-17(34-2)11-10-16(20)7-6-12-35(3,30)31/h4-5,8-11,13-15H,6-7,12H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 530.63 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-(3-methylsulfonylpropyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 24996600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).