3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide

C12H18FN3O2S — CID 115317009

IUPAC3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide
SMILESCNCC1CCCN1c1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C12H18FN3O2S/c1-15-8-9-3-2-6-16(9)12-5-4-10(7-11(12)13)19(14,17)18/h4-5,7,9,15H,2-3,6,8H2,1H3,(H2,14,17,18)
InChIKeyPTQYWYQAYXRFGJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.66
Rot. Bonds4

About 3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide

3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide (PubChem CID 115317009) has the molecular formula C12H18FN3O2S and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide
PubChem CID115317009
Molecular FormulaC12H18FN3O2S
Molecular Weight287.36 g/mol
Exact Mass287.11
IUPAC Name3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide
SMILESCNCC1CCCN1c1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C12H18FN3O2S/c1-15-8-9-3-2-6-16(9)12-5-4-10(7-11(12)13)19(14,17)18/h4-5,7,9,15H,2-3,6,8H2,1H3,(H2,14,17,18)
InChIKeyPTQYWYQAYXRFGJ-UHFFFAOYSA-N
XLogP0.66
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[2-(2-hydroxyethyl)piperidin-1-yl]benzenesulfonamide
CID 60712967
N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115316991
3-fluoro-4-[2-(methylaminomethyl)piperidin-1-yl]benzonitrile
CID 63253463
1-[1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 113285361
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 107260531
N-methyl-2-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 115317043
1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
CID 71976834
N-methyl-1-[1-(4-propylsulfonylphenyl)pyrrolidin-2-yl]methanamine
CID 62587078
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 115317049
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112627808
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285287
3-fluoro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenesulfonamide
CID 82685589

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide (CID 115317009) is 3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide is CNCC1CCCN1c1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of 3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is PTQYWYQAYXRFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2S/c1-15-8-9-3-2-6-16(9)12-5-4-10(7-11(12)13)19(14,17)18/h4-5,7,9,15H,2-3,6,8H2,1H3,(H2,14,17,18).
What are the key properties of 3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide?
3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 287.36 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 115317009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).