N-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C16H15BrFN3O6S2 — CID 6619287

IUPACN-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(c1ccc(Br)cc1F)S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C16H15BrFN3O6S2/c1-8-15(10(3)26-19-8)28(22,23)21(14-6-5-12(17)7-13(14)18)29(24,25)16-9(2)20-27-11(16)4/h5-7H,1-4H3
InChIKeyMMBYPCKBGSUXCM-UHFFFAOYSA-N
MW508.35 g/mol
LogP3.38
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 6619287) has the molecular formula C16H15BrFN3O6S2 and a molecular weight of 508.35 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID6619287
Molecular FormulaC16H15BrFN3O6S2
Molecular Weight508.35 g/mol
Exact Mass506.96
IUPAC NameN-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(c1ccc(Br)cc1F)S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C16H15BrFN3O6S2/c1-8-15(10(3)26-19-8)28(22,23)21(14-6-5-12(17)7-13(14)18)29(24,25)16-9(2)20-27-11(16)4/h5-7H,1-4H3
InChIKeyMMBYPCKBGSUXCM-UHFFFAOYSA-N
XLogP3.38
TPSA123.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 6619287) is N-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)N(c1ccc(Br)cc1F)S(=O)(=O)c1c(C)noc1C.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is MMBYPCKBGSUXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O6S2/c1-8-15(10(3)26-19-8)28(22,23)21(14-6-5-12(17)7-13(14)18)29(24,25)16-9(2)20-27-11(16)4/h5-7H,1-4H3.
What are the key properties of N-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 508.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 6619287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).