4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide

C16H18FN3O6S2 — CID 75379747

IUPAC4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2C)cc1
InChIInChI=1S/C16H18FN3O6S2/c1-11-7-14(17)15(20(21)22)8-16(11)28(25,26)19-9-12-3-5-13(6-4-12)10-27(23,24)18-2/h3-8,18-19H,9-10H2,1-2H3
InChIKeyAODJKLNHQUXOIB-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.57
Rot. Bonds8

About 4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide

4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide (PubChem CID 75379747) has the molecular formula C16H18FN3O6S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide
PubChem CID75379747
Molecular FormulaC16H18FN3O6S2
Molecular Weight431.47 g/mol
Exact Mass431.06
IUPAC Name4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2C)cc1
InChIInChI=1S/C16H18FN3O6S2/c1-11-7-14(17)15(20(21)22)8-16(11)28(25,26)19-9-12-3-5-13(6-4-12)10-27(23,24)18-2/h3-8,18-19H,9-10H2,1-2H3
InChIKeyAODJKLNHQUXOIB-UHFFFAOYSA-N
XLogP1.57
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.57
H-Bond Donors ≤ 52
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

4-fluoro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115967651
4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide
CID 115967741
3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 82846618
2,5-dimethyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzenesulfonamide
CID 55464498
2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide
CID 65034500
N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide
CID 114416454
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 29350993
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
CID 66170537
4-bromo-2,5-dimethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 91669643
N-hydroxy-4-[[(4-methyl-2-nitrophenyl)sulfonylamino]methyl]benzamide
CID 87748582
N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 46406821

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide (CID 75379747) is 4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide is CNS(=O)(=O)Cc1ccc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2C)cc1.
What is the InChIKey of 4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide?
The InChIKey is AODJKLNHQUXOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O6S2/c1-11-7-14(17)15(20(21)22)8-16(11)28(25,26)19-9-12-3-5-13(6-4-12)10-27(23,24)18-2/h3-8,18-19H,9-10H2,1-2H3.
What are the key properties of 4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide?
4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide has a molecular weight of 431.47 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 75379747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).