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

C11H17FN2O4S2 — CID 119972350

IUPACN-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
SMILESCC(N)CCNS(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C11H17FN2O4S2/c1-8(13)5-6-14-20(17,18)9-3-4-11(10(12)7-9)19(2,15)16/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyLHNCWDXYDPLXHH-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.24
Rot. Bonds6

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

N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide (PubChem CID 119972350) has the molecular formula C11H17FN2O4S2 and a molecular weight of 324.40 g/mol. Its IUPAC name is N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
PubChem CID119972350
Molecular FormulaC11H17FN2O4S2
Molecular Weight324.40 g/mol
Exact Mass324.06
IUPAC NameN-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
SMILESCC(N)CCNS(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C11H17FN2O4S2/c1-8(13)5-6-14-20(17,18)9-3-4-11(10(12)7-9)19(2,15)16/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyLHNCWDXYDPLXHH-UHFFFAOYSA-N
XLogP0.24
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 119050680
N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119961970
N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide
CID 119972812
N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 63251758
3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716059
N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide
CID 120708558
N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide
CID 119972485
4-amino-3-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 82844340
N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide
CID 99819169
N-(3-aminobutyl)-2-bromo-4-fluorobenzenesulfonamide
CID 63254005
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
N-(3-aminobutyl)-4-chloro-2-methylbenzenesulfonamide
CID 63253857

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide (CID 119972350) is N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide is CC(N)CCNS(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide?
The InChIKey is LHNCWDXYDPLXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O4S2/c1-8(13)5-6-14-20(17,18)9-3-4-11(10(12)7-9)19(2,15)16/h3-4,7-8,14H,5-6,13H2,1-2H3.
What are the key properties of N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide?
N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide has a molecular weight of 324.40 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 119972350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).