N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C22H18F2N2O5S — CID 39977363

IUPACN-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(OC(F)F)c(Cc4ccccc4)c3)ccc21
InChIInChI=1S/C22H18F2N2O5S/c1-26-18-9-8-17(13-20(18)31-22(26)27)32(28,29)25-16-7-10-19(30-21(23)24)15(12-16)11-14-5-3-2-4-6-14/h2-10,12-13,21,25H,11H2,1H3
InChIKeyCWZNRQXAYSSTFP-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.12
Rot. Bonds7

About N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 39977363) has the molecular formula C22H18F2N2O5S and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID39977363
Molecular FormulaC22H18F2N2O5S
Molecular Weight460.46 g/mol
Exact Mass460.09
IUPAC NameN-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(OC(F)F)c(Cc4ccccc4)c3)ccc21
InChIInChI=1S/C22H18F2N2O5S/c1-26-18-9-8-17(13-20(18)31-22(26)27)32(28,29)25-16-7-10-19(30-21(23)24)15(12-16)11-14-5-3-2-4-6-14/h2-10,12-13,21,25H,11H2,1H3
InChIKeyCWZNRQXAYSSTFP-UHFFFAOYSA-N
XLogP4.12
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 39977363) is N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(OC(F)F)c(Cc4ccccc4)c3)ccc21.
What is the InChIKey of N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is CWZNRQXAYSSTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O5S/c1-26-18-9-8-17(13-20(18)31-22(26)27)32(28,29)25-16-7-10-19(30-21(23)24)15(12-16)11-14-5-3-2-4-6-14/h2-10,12-13,21,25H,11H2,1H3.
What are the key properties of N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 460.46 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 39977363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).