2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide

C8H8F2N2O5S — CID 171027844

IUPAC2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(OC(F)F)c(S(N)(=O)=O)c1
InChIInChI=1S/C8H8F2N2O5S/c1-4-2-5(12(13)14)7(17-8(9)10)6(3-4)18(11,15)16/h2-3,8H,1H3,(H2,11,15,16)
InChIKeyXTVMXBWQDSCNIN-UHFFFAOYSA-N
MW282.22 g/mol
LogP1.15
Rot. Bonds4

About 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide

2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide (PubChem CID 171027844) has the molecular formula C8H8F2N2O5S and a molecular weight of 282.22 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide
PubChem CID171027844
Molecular FormulaC8H8F2N2O5S
Molecular Weight282.22 g/mol
Exact Mass282.01
IUPAC Name2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(OC(F)F)c(S(N)(=O)=O)c1
InChIInChI=1S/C8H8F2N2O5S/c1-4-2-5(12(13)14)7(17-8(9)10)6(3-4)18(11,15)16/h2-3,8H,1H3,(H2,11,15,16)
InChIKeyXTVMXBWQDSCNIN-UHFFFAOYSA-N
XLogP1.15
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide (CID 171027844) is 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(OC(F)F)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XTVMXBWQDSCNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O5S/c1-4-2-5(12(13)14)7(17-8(9)10)6(3-4)18(11,15)16/h2-3,8H,1H3,(H2,11,15,16).
What are the key properties of 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide?
2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide has a molecular weight of 282.22 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 171027844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).