4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione

C25H30N4O5S — CID 38072730

IUPAC4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)ccc21
InChIInChI=1S/C25H30N4O5S/c1-6-29-21-8-7-19(14-20(21)26-23(30)25(29)32)24(31)27-9-11-28(12-10-27)35(33,34)22-17(4)15(2)13-16(3)18(22)5/h7-8,13-14H,6,9-12H2,1-5H3,(H,26,30)
InChIKeyRPHUULLJMYUAQN-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.09
Rot. Bonds4

About 4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione

4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione (PubChem CID 38072730) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
PubChem CID38072730
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)ccc21
InChIInChI=1S/C25H30N4O5S/c1-6-29-21-8-7-19(14-20(21)26-23(30)25(29)32)24(31)27-9-11-28(12-10-27)35(33,34)22-17(4)15(2)13-16(3)18(22)5/h7-8,13-14H,6,9-12H2,1-5H3,(H,26,30)
InChIKeyRPHUULLJMYUAQN-UHFFFAOYSA-N
XLogP2.09
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione with MolForge

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Related Compounds

7-[4-(aminomethyl)piperidine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione;hydrochloride
CID 119423703
(4-methylphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674216
(3,4-diethoxyphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674291
5-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyridin-2-one
CID 7595013
4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
CID 26661546
2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 18209813
4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride
CID 120997842
7-(2,3-dihydroindole-1-carbonyl)-4-ethyl-1H-quinoxaline-2,3-dione
CID 26681014
(2-chloro-4-pyridinyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 32695876
pyridin-3-yl-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496594
N-(3-chloro-2-methylphenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 26584443
2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid
CID 119346233

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione (CID 38072730) is 4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione is CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)ccc21.
What is the InChIKey of 4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione?
The InChIKey is RPHUULLJMYUAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-6-29-21-8-7-19(14-20(21)26-23(30)25(29)32)24(31)27-9-11-28(12-10-27)35(33,34)22-17(4)15(2)13-16(3)18(22)5/h7-8,13-14H,6,9-12H2,1-5H3,(H,26,30).
What are the key properties of 4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione?
4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione has a molecular weight of 498.61 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 38072730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).