3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine

C22H23ClN4O3S — CID 2007351

IUPAC3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCC(C)OCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIInChI=1S/C22H23ClN4O3S/c1-14(2)30-13-5-12-27-21(24)20(31(28,29)16-10-8-15(23)9-11-16)19-22(27)26-18-7-4-3-6-17(18)25-19/h3-4,6-11,14H,5,12-13,24H2,1-2H3
InChIKeyJNYAYLASCBFJNI-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.47
Rot. Bonds7

About 3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine

3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 2007351) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID2007351
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCC(C)OCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIInChI=1S/C22H23ClN4O3S/c1-14(2)30-13-5-12-27-21(24)20(31(28,29)16-10-8-15(23)9-11-16)19-22(27)26-18-7-4-3-6-17(18)25-19/h3-4,6-11,14H,5,12-13,24H2,1-2H3
InChIKeyJNYAYLASCBFJNI-UHFFFAOYSA-N
XLogP4.47
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine (CID 2007351) is 3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine is CC(C)OCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is JNYAYLASCBFJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-14(2)30-13-5-12-27-21(24)20(31(28,29)16-10-8-15(23)9-11-16)19-22(27)26-18-7-4-3-6-17(18)25-19/h3-4,6-11,14H,5,12-13,24H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine?
3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 458.97 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 2007351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).