3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide

C11H17FN2O4S2 — CID 39634777

IUPAC3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1F
InChIInChI=1S/C11H17FN2O4S2/c1-9-4-5-10(8-11(9)12)20(17,18)14-7-3-6-13-19(2,15)16/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyZWWNYJMNFBHDEA-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.35
Rot. Bonds7

About 3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide

3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide (PubChem CID 39634777) has the molecular formula C11H17FN2O4S2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
PubChem CID39634777
Molecular FormulaC11H17FN2O4S2
Molecular Weight324.40 g/mol
Exact Mass324.06
IUPAC Name3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1F
InChIInChI=1S/C11H17FN2O4S2/c1-9-4-5-10(8-11(9)12)20(17,18)14-7-3-6-13-19(2,15)16/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyZWWNYJMNFBHDEA-UHFFFAOYSA-N
XLogP0.35
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide
CID 43598658
3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide
CID 39632696
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide
CID 55100399
4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333201
3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide
CID 65112867
3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide
CID 71997436
3-amino-4-hydroxy-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333265
N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119961970
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 39620815
3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide
CID 104594019
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66171813

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide (CID 39634777) is 3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1F.
What is the InChIKey of 3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide?
The InChIKey is ZWWNYJMNFBHDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O4S2/c1-9-4-5-10(8-11(9)12)20(17,18)14-7-3-6-13-19(2,15)16/h4-5,8,13-14H,3,6-7H2,1-2H3.
What are the key properties of 3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide?
3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide has a molecular weight of 324.40 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 39634777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).