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

C14H13FN2O4S — CID 46406821

IUPACN-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O4S/c1-10-5-6-13(8-14(10)17(18)19)22(20,21)16-9-11-3-2-4-12(15)7-11/h2-8,16H,9H2,1H3
InChIKeyCVEMZWYMIWPJJD-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.52
Rot. Bonds5

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

N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 46406821) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID46406821
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC NameN-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O4S/c1-10-5-6-13(8-14(10)17(18)19)22(20,21)16-9-11-3-2-4-12(15)7-11/h2-8,16H,9H2,1H3
InChIKeyCVEMZWYMIWPJJD-UHFFFAOYSA-N
XLogP2.52
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 49457381
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
N-(3-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetamide
CID 60608176
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 120724251
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 100564076
N-[(3-fluorophenyl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332122
3-amino-4-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43258739
N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 62911771
4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 34113168
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide (CID 46406821) is N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2cccc(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is CVEMZWYMIWPJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-10-5-6-13(8-14(10)17(18)19)22(20,21)16-9-11-3-2-4-12(15)7-11/h2-8,16H,9H2,1H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 324.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 46406821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).