2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide

C12H17FN2O4S2 — CID 80562570

IUPAC2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(F)c(S(=O)(=O)NCC2CCNC2)c1
InChIInChI=1S/C12H17FN2O4S2/c1-20(16,17)10-2-3-11(13)12(6-10)21(18,19)15-8-9-4-5-14-7-9/h2-3,6,9,14-15H,4-5,7-8H2,1H3
InChIKeyYTRBYFYZTJZPNQ-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.12
Rot. Bonds5

About 2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide

2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide (PubChem CID 80562570) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
PubChem CID80562570
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC Name2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(F)c(S(=O)(=O)NCC2CCNC2)c1
InChIInChI=1S/C12H17FN2O4S2/c1-20(16,17)10-2-3-11(13)12(6-10)21(18,19)15-8-9-4-5-14-7-9/h2-3,6,9,14-15H,4-5,7-8H2,1H3
InChIKeyYTRBYFYZTJZPNQ-UHFFFAOYSA-N
XLogP0.12
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120893998
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563394
3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720970
4-methylsulfonyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968466
2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982715
4-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563364
5-fluoro-N-(pyrrolidin-3-ylmethyl)pyridine-3-sulfonamide
CID 80563217
N-methyl-4-(pyrrolidin-3-ylmethylsulfamoyl)benzamide;hydrochloride
CID 120721010
4-fluoro-N-[[(3S)-piperidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 124698032
4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968667
4-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564844
2-fluoro-5-methylsulfonyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60918249

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide (CID 80562570) is 2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide is CS(=O)(=O)c1ccc(F)c(S(=O)(=O)NCC2CCNC2)c1.
What is the InChIKey of 2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The InChIKey is YTRBYFYZTJZPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2/c1-20(16,17)10-2-3-11(13)12(6-10)21(18,19)15-8-9-4-5-14-7-9/h2-3,6,9,14-15H,4-5,7-8H2,1H3.
What are the key properties of 2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide has a molecular weight of 336.41 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 80562570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).