N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide

C11H16FN3O4S — CID 107326980

IUPACN-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide
SMILESCc1cc(F)c([N+](=O)[O-])c(C)c1S(=O)(=O)NCCCN
InChIInChI=1S/C11H16FN3O4S/c1-7-6-9(12)10(15(16)17)8(2)11(7)20(18,19)14-5-3-4-13/h6,14H,3-5,13H2,1-2H3
InChIKeyRFHGYVMROQJOLZ-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.98
Rot. Bonds6

About N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide

N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide (PubChem CID 107326980) has the molecular formula C11H16FN3O4S and a molecular weight of 305.33 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide
PubChem CID107326980
Molecular FormulaC11H16FN3O4S
Molecular Weight305.33 g/mol
Exact Mass305.08
IUPAC NameN-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide
SMILESCc1cc(F)c([N+](=O)[O-])c(C)c1S(=O)(=O)NCCCN
InChIInChI=1S/C11H16FN3O4S/c1-7-6-9(12)10(15(16)17)8(2)11(7)20(18,19)14-5-3-4-13/h6,14H,3-5,13H2,1-2H3
InChIKeyRFHGYVMROQJOLZ-UHFFFAOYSA-N
XLogP0.98
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 107326630
4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethyl-3-nitrobenzenesulfonamide
CID 107856809
4-fluoro-2,6-dimethyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 107326405
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 107327305
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride
CID 120706699
N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride
CID 120583236
N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 43605726
N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide
CID 60777976

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide (CID 107326980) is N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide is Cc1cc(F)c([N+](=O)[O-])c(C)c1S(=O)(=O)NCCCN.
What is the InChIKey of N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide?
The InChIKey is RFHGYVMROQJOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O4S/c1-7-6-9(12)10(15(16)17)8(2)11(7)20(18,19)14-5-3-4-13/h6,14H,3-5,13H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide?
N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide has a molecular weight of 305.33 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 107326980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).