4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide

C13H19FN2O4S — CID 115421903

IUPAC4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCC(C)C)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H19FN2O4S/c1-9(2)5-6-15(4)21(19,20)11-7-10(3)13(14)12(8-11)16(17)18/h7-9H,5-6H2,1-4H3
InChIKeyRXFKLLMETVXDKU-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.71
Rot. Bonds6

About 4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide

4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide (PubChem CID 115421903) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide
PubChem CID115421903
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCC(C)C)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H19FN2O4S/c1-9(2)5-6-15(4)21(19,20)11-7-10(3)13(14)12(8-11)16(17)18/h7-9H,5-6H2,1-4H3
InChIKeyRXFKLLMETVXDKU-UHFFFAOYSA-N
XLogP2.71
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.71
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-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide
CID 115887101
4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 61067946
N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide
CID 113306304
4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide
CID 115421907
N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 62688255
N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 106441679
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
5-amino-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80746926
5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80742645
4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide
CID 115421952
4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 107856720
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 62687899

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide (CID 115421903) is 4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)CCC(C)C)cc([N+](=O)[O-])c1F.
What is the InChIKey of 4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide?
The InChIKey is RXFKLLMETVXDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-9(2)5-6-15(4)21(19,20)11-7-10(3)13(14)12(8-11)16(17)18/h7-9H,5-6H2,1-4H3.
What are the key properties of 4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide?
4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide has a molecular weight of 318.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115421903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).