N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide

C10H15FN2O4S2 — CID 119961970

IUPACN-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCCN)cc1F
InChIInChI=1S/C10H15FN2O4S2/c1-18(14,15)10-4-3-8(7-9(10)11)19(16,17)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyXPUDULOISPXWRG-UHFFFAOYSA-N
MW310.37 g/mol
LogP-0.14
Rot. Bonds6

About N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide

N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide (PubChem CID 119961970) has the molecular formula C10H15FN2O4S2 and a molecular weight of 310.37 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
PubChem CID119961970
Molecular FormulaC10H15FN2O4S2
Molecular Weight310.37 g/mol
Exact Mass310.05
IUPAC NameN-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCCN)cc1F
InChIInChI=1S/C10H15FN2O4S2/c1-18(14,15)10-4-3-8(7-9(10)11)19(16,17)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyXPUDULOISPXWRG-UHFFFAOYSA-N
XLogP-0.14
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119972350
3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716059
N-(2-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 119050680
N-(3-aminopropyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120706784
3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 39634777
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471
N-[5-(3-aminopropylsulfamoyl)-2-fluorophenyl]acetamide;hydrochloride
CID 119962345
N-(3-aminopropyl)-3,4-dichlorobenzenesulfonamide
CID 28754074
N-(3-aminopropyl)-3-chloro-4-methylbenzenesulfonamide;hydrochloride
CID 119962113
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710
N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride
CID 120583201
N-(4-aminobutyl)-2-fluoro-4-methylbenzenesulfonamide;hydrochloride
CID 120583305

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide (CID 119961970) is N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccc(S(=O)(=O)NCCCN)cc1F.
What is the InChIKey of N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide?
The InChIKey is XPUDULOISPXWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O4S2/c1-18(14,15)10-4-3-8(7-9(10)11)19(16,17)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3.
What are the key properties of N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide?
N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide has a molecular weight of 310.37 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 119961970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).