N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide

C21H19FN2O6S — CID 42841781

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(CN(c2cccc(F)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H19FN2O6S/c1-29-20-10-9-15(11-21(20)30-2)14-23(17-6-3-5-16(22)12-17)31(27,28)19-8-4-7-18(13-19)24(25)26/h3-13H,14H2,1-2H3
InChIKeyIEVRLKKLRCCTHP-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.15
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide

N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide (PubChem CID 42841781) has the molecular formula C21H19FN2O6S and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide
PubChem CID42841781
Molecular FormulaC21H19FN2O6S
Molecular Weight446.46 g/mol
Exact Mass446.09
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(CN(c2cccc(F)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H19FN2O6S/c1-29-20-10-9-15(11-21(20)30-2)14-23(17-6-3-5-16(22)12-17)31(27,28)19-8-4-7-18(13-19)24(25)26/h3-13H,14H2,1-2H3
InChIKeyIEVRLKKLRCCTHP-UHFFFAOYSA-N
XLogP4.15
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.15
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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Related Compounds

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46771921
N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022380
N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022695
N-(3,4-dimethoxyphenyl)-N-[(3-fluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 42841912
methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 126479524
4-fluoro-N-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 42841605
N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
N-(3-fluorophenyl)-3-methoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 42841886
N-[(3,4-dimethoxyphenyl)methyl]-5-fluoro-2-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 46023083
N-[(3,5-dimethoxyphenyl)methyl]-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 46021868
N-[(3,5-dimethoxyphenyl)methyl]-3-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46022969
N-[(3-fluorophenyl)methyl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 46022383

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide (CID 42841781) is N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide is COc1ccc(CN(c2cccc(F)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide?
The InChIKey is IEVRLKKLRCCTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6S/c1-29-20-10-9-15(11-21(20)30-2)14-23(17-6-3-5-16(22)12-17)31(27,28)19-8-4-7-18(13-19)24(25)26/h3-13H,14H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide has a molecular weight of 446.46 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 42841781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).