3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one

C29H30ClFN4O4S — CID 23821718

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESCc1ccc(C)c(N2CCN(C(=O)c3ccc4c(c3)NC(=O)C(CS(=O)(=O)Cc3ccc(F)cc3Cl)N4)CC2)c1
InChIInChI=1S/C29H30ClFN4O4S/c1-18-3-4-19(2)27(13-18)34-9-11-35(12-10-34)29(37)20-6-8-24-25(14-20)33-28(36)26(32-24)17-40(38,39)16-21-5-7-22(31)15-23(21)30/h3-8,13-15,26,32H,9-12,16-17H2,1-2H3,(H,33,36)
InChIKeyCEMCHLJDOJIFFE-UHFFFAOYSA-N
MW585.10 g/mol
LogP4.41
Rot. Bonds6

About 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one

3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 23821718) has the molecular formula C29H30ClFN4O4S and a molecular weight of 585.10 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID23821718
Molecular FormulaC29H30ClFN4O4S
Molecular Weight585.10 g/mol
Exact Mass584.17
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESCc1ccc(C)c(N2CCN(C(=O)c3ccc4c(c3)NC(=O)C(CS(=O)(=O)Cc3ccc(F)cc3Cl)N4)CC2)c1
InChIInChI=1S/C29H30ClFN4O4S/c1-18-3-4-19(2)27(13-18)34-9-11-35(12-10-34)29(37)20-6-8-24-25(14-20)33-28(36)26(32-24)17-40(38,39)16-21-5-7-22(31)15-23(21)30/h3-8,13-15,26,32H,9-12,16-17H2,1-2H3,(H,33,36)
InChIKeyCEMCHLJDOJIFFE-UHFFFAOYSA-N
XLogP4.41
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.10
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 98366475
3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 23995509
3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 46374973
3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 23767461
[5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 22432241
(2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one
CID 92696424
6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one
CID 4572104
3-[(2-fluorophenyl)methylsulfanylmethyl]-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 20967299
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
(2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 41041449
(2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92698516
3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 20967295

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (CID 23821718) is 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(c3)NC(=O)C(CS(=O)(=O)Cc3ccc(F)cc3Cl)N4)CC2)c1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is CEMCHLJDOJIFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O4S/c1-18-3-4-19(2)27(13-18)34-9-11-35(12-10-34)29(37)20-6-8-24-25(14-20)33-28(36)26(32-24)17-40(38,39)16-21-5-7-22(31)15-23(21)30/h3-8,13-15,26,32H,9-12,16-17H2,1-2H3,(H,33,36).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 585.10 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 23821718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).