N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide

C17H20FN3O5S — CID 120713867

IUPACN-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1c(F)cc(S(=O)(=O)N(CCCN)Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20FN3O5S/c1-26-17-15(18)10-14(11-16(17)21(22)23)27(24,25)20(9-5-8-19)12-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12,19H2,1H3
InChIKeyWQIVTUXLIYGUMC-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.28
Rot. Bonds9

About N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide

N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide (PubChem CID 120713867) has the molecular formula C17H20FN3O5S and a molecular weight of 397.43 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide
PubChem CID120713867
Molecular FormulaC17H20FN3O5S
Molecular Weight397.43 g/mol
Exact Mass397.11
IUPAC NameN-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1c(F)cc(S(=O)(=O)N(CCCN)Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20FN3O5S/c1-26-17-15(18)10-14(11-16(17)21(22)23)27(24,25)20(9-5-8-19)12-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12,19H2,1H3
InChIKeyWQIVTUXLIYGUMC-UHFFFAOYSA-N
XLogP2.28
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
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

N-(3-aminopropyl)-N-benzyl-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 120664281
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
CID 120664211
N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
CID 120664064
N-(3-aminopropyl)-N-benzyl-2-methoxybenzenesulfonamide
CID 120664143
N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
CID 120713836
N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120664274
N-(3-aminopropyl)-N-benzyl-4-propan-2-yloxybenzenesulfonamide
CID 120664319
N-(3-aminopropyl)-N-benzyl-2,6-difluorobenzenesulfonamide
CID 120664086
N-(3-aminopropyl)-N-benzyl-4-(methylsulfonylmethyl)benzenesulfonamide;hydrochloride
CID 120664178
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
CID 82506050
N-(3-aminopropyl)-N-benzyl-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 120664335
N-(3-aminopropyl)-N-benzyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 120664430

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide (CID 120713867) is N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide is COc1c(F)cc(S(=O)(=O)N(CCCN)Cc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide?
The InChIKey is WQIVTUXLIYGUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5S/c1-26-17-15(18)10-14(11-16(17)21(22)23)27(24,25)20(9-5-8-19)12-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12,19H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide?
N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide has a molecular weight of 397.43 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 120713867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).