2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide

C22H20BrF2N3O4S — CID 67238408

IUPAC2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
SMILESCC(NC(=O)c1coc(-c2cc(Br)cc(C3CC3)c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H20BrF2N3O4S/c1-11(13-8-17(24)20(18(25)9-13)28-33(2,30)31)26-21(29)19-10-32-22(27-19)15-5-14(12-3-4-12)6-16(23)7-15/h5-12,28H,3-4H2,1-2H3,(H,26,29)
InChIKeyBMZUSIRDXBFVSK-UHFFFAOYSA-N
MW540.39 g/mol
LogP5.12
Rot. Bonds7

About 2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide

2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 67238408) has the molecular formula C22H20BrF2N3O4S and a molecular weight of 540.39 g/mol. Its IUPAC name is 2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
PubChem CID67238408
Molecular FormulaC22H20BrF2N3O4S
Molecular Weight540.39 g/mol
Exact Mass539.03
IUPAC Name2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
SMILESCC(NC(=O)c1coc(-c2cc(Br)cc(C3CC3)c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H20BrF2N3O4S/c1-11(13-8-17(24)20(18(25)9-13)28-33(2,30)31)26-21(29)19-10-32-22(27-19)15-5-14(12-3-4-12)6-16(23)7-15/h5-12,28H,3-4H2,1-2H3,(H,26,29)
InChIKeyBMZUSIRDXBFVSK-UHFFFAOYSA-N
XLogP5.12
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.39
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 44603249
CID 44603249
CID 68324656
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CID 68324560
CID 68324560
CID 68324639
CID 68324639
CID 88951181
CID 88951181
CID 56676278
CID 56676278
CID 44603185
CID 44603185
CID 44603186
CID 44603186
CID 44603187
CID 44603187
CID 44603189
CID 44603189
CID 44603247
CID 44603247
CID 58319163
CID 58319163

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide (CID 67238408) is 2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide is CC(NC(=O)c1coc(-c2cc(Br)cc(C3CC3)c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is BMZUSIRDXBFVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2N3O4S/c1-11(13-8-17(24)20(18(25)9-13)28-33(2,30)31)26-21(29)19-10-32-22(27-19)15-5-14(12-3-4-12)6-16(23)7-15/h5-12,28H,3-4H2,1-2H3,(H,26,29).
What are the key properties of 2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 540.39 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 67238408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).