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

C30H32ClF2N3O5S — CID 166008191

IUPAC2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCC(C)c1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(C)(C)C(=O)O2
InChIInChI=1S/C30H32ClF2N3O5S/c1-15(2)20-10-18(16(3)19-8-9-23(32)27(31)28(19)33)11-21(17-6-7-17)22(20)12-24(37)35-42(39,40)25-13-26-36(34-25)14-30(4,5)29(38)41-26/h8-11,13,15-17H,6-7,12,14H2,1-5H3,(H,35,37)
InChIKeyKSEJUNXMDACYTC-UHFFFAOYSA-N
MW620.12 g/mol
LogP5.96
Rot. Bonds8

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

2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (PubChem CID 166008191) has the molecular formula C30H32ClF2N3O5S and a molecular weight of 620.12 g/mol. Its IUPAC name is 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide.

Molecular Properties

Compound Name2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
PubChem CID166008191
Molecular FormulaC30H32ClF2N3O5S
Molecular Weight620.12 g/mol
Exact Mass619.17
IUPAC Name2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCC(C)c1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(C)(C)C(=O)O2
InChIInChI=1S/C30H32ClF2N3O5S/c1-15(2)20-10-18(16(3)19-8-9-23(32)27(31)28(19)33)11-21(17-6-7-17)22(20)12-24(37)35-42(39,40)25-13-26-36(34-25)14-30(4,5)29(38)41-26/h8-11,13,15-17H,6-7,12,14H2,1-5H3,(H,35,37)
InChIKeyKSEJUNXMDACYTC-UHFFFAOYSA-N
XLogP5.96
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.12
LogP ≤ 55.96
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The IUPAC name of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (CID 166008191) is 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][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-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The canonical SMILES for 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is CC(C)c1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(C)(C)C(=O)O2.
What is the InChIKey of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The InChIKey is KSEJUNXMDACYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF2N3O5S/c1-15(2)20-10-18(16(3)19-8-9-23(32)27(31)28(19)33)11-21(17-6-7-17)22(20)12-24(37)35-42(39,40)25-13-26-36(34-25)14-30(4,5)29(38)41-26/h8-11,13,15-17H,6-7,12,14H2,1-5H3,(H,35,37).
What are the key properties of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide has a molecular weight of 620.12 g/mol, XLogP of 5.96, 8 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-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-7H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is sourced from PubChem (CID 166008191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).