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

C21H23ClN4O3S — CID 2021218

IUPAC3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline
SMILESCC(C)OCCCN1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21
InChIInChI=1S/C21H23ClN4O3S/c1-15(2)29-12-6-11-25-14-26(30(27,28)17-8-5-7-16(22)13-17)21-20(25)23-18-9-3-4-10-19(18)24-21/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3
InChIKeyUPPLCDLRNNIKMC-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.07
Rot. Bonds7

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

3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline (PubChem CID 2021218) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline
PubChem CID2021218
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline
SMILESCC(C)OCCCN1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21
InChIInChI=1S/C21H23ClN4O3S/c1-15(2)29-12-6-11-25-14-26(30(27,28)17-8-5-7-16(22)13-17)21-20(25)23-18-9-3-4-10-19(18)24-21/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3
InChIKeyUPPLCDLRNNIKMC-UHFFFAOYSA-N
XLogP4.07
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.07
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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Related Compounds

N-[3-(allylamino)-2-quinoxalinyl]-4-chlorobenzenesulfonamide
CID 2055374
2-{4-[(4-Chlorophenyl)sulfonyl]piperazino}-3-ethylquinoxaline
CID 2808993
1-(phenylsulfonyl)-3-[3-(propan-2-yloxy)propyl]-2,3-dihydro-1H-imidazo[4,5-b]quinoxaline
CID 664320
3-(benzenesulfonyl)-1-(2-methoxyethyl)-2H-imidazo[4,5-b]quinoxaline
CID 664837
3-chloro-N-[(2Z)-3-[(2-hydroxyethyl)amino]quinoxalin-2(1H)-ylidene]benzenesulfonamide
CID 666061
3-chloro-N-[3-(2-morpholin-4-ylethylamino)quinoxalin-2-yl]benzenesulfonamide
CID 666487
2-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-1-methylbenzimidazole
CID 1462197
[3-(3-butyl-1H-imidazol-3-ium-1-yl)quinoxalin-2-yl][(4-chlorophenyl)sulfonyl]azanide
CID 1604929
2,5-dichloro-N-(3-((3-methoxypropyl)amino)quinoxalin-2-yl)benzenesulfonamide
CID 1621617
1-allyl-3-((3-chlorophenyl)sulfonyl)-2,3-dihydro-1H-imidazo[4,5-b]quinoxaline
CID 1866414
1-((3-chlorophenyl)sulfonyl)-3-(2-methoxyethyl)-2,3-dihydro-1H-imidazo[4,5-b]quinoxaline
CID 2023935
1-((4-chlorophenyl)sulfonyl)-3-(3-ethoxypropyl)-2,3-dihydro-1H-imidazo[4,5-b]quinoxaline
CID 2032377

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline?
The IUPAC name of 3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline (CID 2021218) is 3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline.
What is the SMILES notation for 3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline?
The canonical SMILES for 3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline is CC(C)OCCCN1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21.
What is the InChIKey of 3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline?
The InChIKey is UPPLCDLRNNIKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-15(2)29-12-6-11-25-14-26(30(27,28)17-8-5-7-16(22)13-17)21-20(25)23-18-9-3-4-10-19(18)24-21/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline?
3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline has a molecular weight of 446.96 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)-2H-imidazo[4,5-b]quinoxaline is sourced from PubChem (CID 2021218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).