3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline

C21H24N4O3S — CID 664320

IUPAC3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline
SMILESCC(C)OCCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/C21H24N4O3S/c1-16(2)28-14-8-13-24-15-25(29(26,27)17-9-4-3-5-10-17)21-20(24)22-18-11-6-7-12-19(18)23-21/h3-7,9-12,16H,8,13-15H2,1-2H3
InChIKeyIPCOBFCCYGVYGO-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.42
Rot. Bonds7

About 3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline

3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline (PubChem CID 664320) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline
PubChem CID664320
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline
SMILESCC(C)OCCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/C21H24N4O3S/c1-16(2)28-14-8-13-24-15-25(29(26,27)17-9-4-3-5-10-17)21-20(24)22-18-11-6-7-12-19(18)23-21/h3-7,9-12,16H,8,13-15H2,1-2H3
InChIKeyIPCOBFCCYGVYGO-UHFFFAOYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline?
The IUPAC name of 3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline (CID 664320) is 3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline?
The canonical SMILES for 3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline is CC(C)OCCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21.
What is the InChIKey of 3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline?
The InChIKey is IPCOBFCCYGVYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-16(2)28-14-8-13-24-15-25(29(26,27)17-9-4-3-5-10-17)21-20(24)22-18-11-6-7-12-19(18)23-21/h3-7,9-12,16H,8,13-15H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline?
3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline has a molecular weight of 412.52 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline is sourced from PubChem (CID 664320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).