N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide

C12H12F2N4O4S — CID 37309068

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(Cc1nccn1C(F)F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12F2N4O4S/c1-16(8-11-15-6-7-17(11)12(13)14)23(21,22)10-4-2-9(3-5-10)18(19)20/h2-7,12H,8H2,1H3
InChIKeyCBNRMTFMJMEBLR-UHFFFAOYSA-N
MW346.32 g/mol
LogP2.01
Rot. Bonds6

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 37309068) has the molecular formula C12H12F2N4O4S and a molecular weight of 346.32 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide
PubChem CID37309068
Molecular FormulaC12H12F2N4O4S
Molecular Weight346.32 g/mol
Exact Mass346.05
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(Cc1nccn1C(F)F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12F2N4O4S/c1-16(8-11-15-6-7-17(11)12(13)14)23(21,22)10-4-2-9(3-5-10)18(19)20/h2-7,12H,8H2,1H3
InChIKeyCBNRMTFMJMEBLR-UHFFFAOYSA-N
XLogP2.01
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide (CID 37309068) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide is CN(Cc1nccn1C(F)F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is CBNRMTFMJMEBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O4S/c1-16(8-11-15-6-7-17(11)12(13)14)23(21,22)10-4-2-9(3-5-10)18(19)20/h2-7,12H,8H2,1H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 346.32 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 37309068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).