4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide

C14H13FN2O4S — CID 100504493

IUPAC4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide
SMILESCc1c(N(C)S(=O)(=O)c2ccc(F)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O4S/c1-10-13(4-3-5-14(10)17(18)19)16(2)22(20,21)12-8-6-11(15)7-9-12/h3-9H,1-2H3
InChIKeyJZOGKEYBXVZREO-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.87
Rot. Bonds4

About 4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide

4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide (PubChem CID 100504493) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide
PubChem CID100504493
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Name4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide
SMILESCc1c(N(C)S(=O)(=O)c2ccc(F)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O4S/c1-10-13(4-3-5-14(10)17(18)19)16(2)22(20,21)12-8-6-11(15)7-9-12/h3-9H,1-2H3
InChIKeyJZOGKEYBXVZREO-UHFFFAOYSA-N
XLogP2.87
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
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

4-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide
CID 51096183
N-(2-ethylphenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 100502093
N-(2,6-difluorophenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 47359938
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
2-fluoro-N,N-dimethyl-3-nitroaniline
CID 131699647
3-fluoro-N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 75436098
N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99695445
N-methyl-N-(2-nitrophenyl)methanesulfonamide
CID 13314625
N-ethyl-N-(2-methyl-3-nitrophenyl)naphthalene-2-sulfonamide
CID 100534438
(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35297161
N-(5-chloro-2-methylphenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 100503345
N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 60606577

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide (CID 100504493) is 4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide is Cc1c(N(C)S(=O)(=O)c2ccc(F)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide?
The InChIKey is JZOGKEYBXVZREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-10-13(4-3-5-14(10)17(18)19)16(2)22(20,21)12-8-6-11(15)7-9-12/h3-9H,1-2H3.
What are the key properties of 4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide?
4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide has a molecular weight of 324.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 100504493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).