N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide

C23H24FN3O5S — CID 46249691

IUPACN-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide
SMILESCn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)C3CCCCC3)c(NC(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C23H24FN3O5S/c1-26-18-12-17(25-21(28)14-8-10-15(24)11-9-14)20(13-19(18)27(2)23(30)22(26)29)33(31,32)16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3,(H,25,28)
InChIKeyPSPVJFGOLAAXBB-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.73
Rot. Bonds4

About N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide

N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide (PubChem CID 46249691) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide
PubChem CID46249691
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC NameN-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide
SMILESCn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)C3CCCCC3)c(NC(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C23H24FN3O5S/c1-26-18-12-17(25-21(28)14-8-10-15(24)11-9-14)20(13-19(18)27(2)23(30)22(26)29)33(31,32)16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3,(H,25,28)
InChIKeyPSPVJFGOLAAXBB-UHFFFAOYSA-N
XLogP2.73
TPSA107.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methylsulfonylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 2526913
N-(4-acetylphenyl)-3-[(1,4-dimethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]propanamide
CID 23603045
N-(3-acetylphenyl)-3-[(1,4-dimethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]propanamide
CID 16012285
4-(2-(methylsulfonyl)benzoyl)-3,4-dihydroquinoxalin-2(1H)-one
CID 16863985
4-(2-(ethylsulfonyl)benzoyl)-3,4-dihydroquinoxalin-2(1H)-one
CID 16863987
4-(3-(methylsulfonyl)benzoyl)-3,4-dihydroquinoxalin-2(1H)-one
CID 16863991
4-(4-(isopropylsulfonyl)benzoyl)-3,4-dihydroquinoxalin-2(1H)-one
CID 16864009
4-[2-(3,5-Difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
CID 3365261
4-[2-(3,5-Difluorophenyl)acetyl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
CID 4278060
4-[2-(3,5-Difluorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
CID 4429423
3-Methyl-7-methylsulfonyl-4-[4-(trifluoromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 4429429
3-[(1,4-Dimethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-YL)sulfonyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 23603101

Frequently Asked Questions

What is the IUPAC name of N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide?
The IUPAC name of N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide (CID 46249691) is N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide?
The canonical SMILES for N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide is Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)C3CCCCC3)c(NC(=O)c3ccc(F)cc3)cc21.
What is the InChIKey of N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide?
The InChIKey is PSPVJFGOLAAXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-26-18-12-17(25-21(28)14-8-10-15(24)11-9-14)20(13-19(18)27(2)23(30)22(26)29)33(31,32)16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3,(H,25,28).
What are the key properties of N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide?
N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide has a molecular weight of 473.53 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-4-fluorobenzamide is sourced from PubChem (CID 46249691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).