2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide

C28H28ClF2N3O5S — CID 138579545

IUPAC2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCc1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)C(=O)OC(C)(C)C2
InChIInChI=1S/C28H28ClF2N3O5S/c1-14-9-17(15(2)19-7-8-22(30)25(29)26(19)31)10-21(16-5-6-16)20(14)12-23(35)33-40(37,38)24-11-18-13-28(3,4)39-27(36)34(18)32-24/h7-11,15-16H,5-6,12-13H2,1-4H3,(H,33,35)
InChIKeyXOTAIWWVJJQOSL-UHFFFAOYSA-N
MW592.06 g/mol
LogP5.52
Rot. Bonds7

About 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide

2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide (PubChem CID 138579545) has the molecular formula C28H28ClF2N3O5S and a molecular weight of 592.06 g/mol. Its IUPAC name is 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide.

Molecular Properties

Compound Name2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide
PubChem CID138579545
Molecular FormulaC28H28ClF2N3O5S
Molecular Weight592.06 g/mol
Exact Mass591.14
IUPAC Name2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCc1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)C(=O)OC(C)(C)C2
InChIInChI=1S/C28H28ClF2N3O5S/c1-14-9-17(15(2)19-7-8-22(30)25(29)26(19)31)10-21(16-5-6-16)20(14)12-23(35)33-40(37,38)24-11-18-13-28(3,4)39-27(36)34(18)32-24/h7-11,15-16H,5-6,12-13H2,1-4H3,(H,33,35)
InChIKeyXOTAIWWVJJQOSL-UHFFFAOYSA-N
XLogP5.52
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.06
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl)sulfonyl]acetamide
CID 166008180
2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide
CID 166008208
2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide
CID 166008257
2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one
CID 167148638
2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide
CID 170143951
2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(6,6-dimethyl-5-oxo-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl)sulfonyl]acetamide
CID 170144593

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide?
The IUPAC name of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide (CID 138579545) is 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide.
What is the SMILES notation for 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide?
The canonical SMILES for 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide is Cc1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)C(=O)OC(C)(C)C2.
What is the InChIKey of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide?
The InChIKey is XOTAIWWVJJQOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N3O5S/c1-14-9-17(15(2)19-7-8-22(30)25(29)26(19)31)10-21(16-5-6-16)20(14)12-23(35)33-40(37,38)24-11-18-13-28(3,4)39-27(36)34(18)32-24/h7-11,15-16H,5-6,12-13H2,1-4H3,(H,33,35).
What are the key properties of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide?
2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide has a molecular weight of 592.06 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide is sourced from PubChem (CID 138579545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).