N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

C21H23ClFN3O2S — CID 23850373

IUPACN-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(c1)NC(=O)C(CSCc1c(F)cccc1Cl)N2
InChIInChI=1S/C21H23ClFN3O2S/c1-3-12(2)24-20(27)13-7-8-17-18(9-13)26-21(28)19(25-17)11-29-10-14-15(22)5-4-6-16(14)23/h4-9,12,19,25H,3,10-11H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyDHSOLEAVDFAEKK-UHFFFAOYSA-N
MW435.95 g/mol
LogP4.67
Rot. Bonds7

About N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 23850373) has the molecular formula C21H23ClFN3O2S and a molecular weight of 435.95 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID23850373
Molecular FormulaC21H23ClFN3O2S
Molecular Weight435.95 g/mol
Exact Mass435.12
IUPAC NameN-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(c1)NC(=O)C(CSCc1c(F)cccc1Cl)N2
InChIInChI=1S/C21H23ClFN3O2S/c1-3-12(2)24-20(27)13-7-8-17-18(9-13)26-21(28)19(25-17)11-29-10-14-15(22)5-4-6-16(14)23/h4-9,12,19,25H,3,10-11H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyDHSOLEAVDFAEKK-UHFFFAOYSA-N
XLogP4.67
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 20967540
(2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 98363710
N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967543
3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 23995509
2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967292
2-(2-methylpropyl)-3-oxo-N-(1-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 22427152
N-[(2S)-butan-2-yl]-2-[(2-chloro-6-fluorophenyl)methyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 30849328
N-[(2S)-butan-2-yl]-2-[(2-chloro-6-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 92766486
N-butan-2-yl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 2948356
3-N-butan-2-yl-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109051535
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100709562
N-butan-2-yl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132986420

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 23850373) is N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is CCC(C)NC(=O)c1ccc2c(c1)NC(=O)C(CSCc1c(F)cccc1Cl)N2.
What is the InChIKey of N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is DHSOLEAVDFAEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2S/c1-3-12(2)24-20(27)13-7-8-17-18(9-13)26-21(28)19(25-17)11-29-10-14-15(22)5-4-6-16(14)23/h4-9,12,19,25H,3,10-11H2,1-2H3,(H,24,27)(H,26,28).
What are the key properties of N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 435.95 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 23850373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).