N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide

C28H25FN4O3S — CID 46835114

IUPACN-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide
SMILESCCCCn1c(NC(=O)c2ccc(F)cc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIInChI=1S/C28H25FN4O3S/c1-3-4-17-33-26-24(30-22-7-5-6-8-23(22)31-26)25(37(35,36)21-15-9-18(2)10-16-21)27(33)32-28(34)19-11-13-20(29)14-12-19/h5-16H,3-4,17H2,1-2H3,(H,32,34)
InChIKeyKRMSNUXOZVXOQD-UHFFFAOYSA-N
MW516.60 g/mol
LogP5.92
Rot. Bonds7

About N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide

N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide (PubChem CID 46835114) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide
PubChem CID46835114
Molecular FormulaC28H25FN4O3S
Molecular Weight516.60 g/mol
Exact Mass516.16
IUPAC NameN-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide
SMILESCCCCn1c(NC(=O)c2ccc(F)cc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIInChI=1S/C28H25FN4O3S/c1-3-4-17-33-26-24(30-22-7-5-6-8-23(22)31-26)25(37(35,36)21-15-9-18(2)10-16-21)27(33)32-28(34)19-11-13-20(29)14-12-19/h5-16H,3-4,17H2,1-2H3,(H,32,34)
InChIKeyKRMSNUXOZVXOQD-UHFFFAOYSA-N
XLogP5.92
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide (CID 46835114) is N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide is CCCCn1c(NC(=O)c2ccc(F)cc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21.
What is the InChIKey of N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide?
The InChIKey is KRMSNUXOZVXOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-3-4-17-33-26-24(30-22-7-5-6-8-23(22)31-26)25(37(35,36)21-15-9-18(2)10-16-21)27(33)32-28(34)19-11-13-20(29)14-12-19/h5-16H,3-4,17H2,1-2H3,(H,32,34).
What are the key properties of N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide?
N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide has a molecular weight of 516.60 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 46835114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).