3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine

C19H15ClN4O2S — CID 2008908

IUPAC3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESC=CCn1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21
InChIInChI=1S/C19H15ClN4O2S/c1-2-10-24-18(21)17(27(25,26)13-7-5-6-12(20)11-13)16-19(24)23-15-9-4-3-8-14(15)22-16/h2-9,11H,1,10,21H2
InChIKeyLJEFZLIHJKNCAY-UHFFFAOYSA-N
MW398.88 g/mol
LogP3.84
Rot. Bonds4

About 3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine

3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 2008908) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID2008908
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESC=CCn1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21
InChIInChI=1S/C19H15ClN4O2S/c1-2-10-24-18(21)17(27(25,26)13-7-5-6-12(20)11-13)16-19(24)23-15-9-4-3-8-14(15)22-16/h2-9,11H,1,10,21H2
InChIKeyLJEFZLIHJKNCAY-UHFFFAOYSA-N
XLogP3.84
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine (CID 2008908) is 3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine is C=CCn1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21.
What is the InChIKey of 3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is LJEFZLIHJKNCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c1-2-10-24-18(21)17(27(25,26)13-7-5-6-12(20)11-13)16-19(24)23-15-9-4-3-8-14(15)22-16/h2-9,11H,1,10,21H2.
What are the key properties of 3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine?
3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 398.88 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 2008908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).