2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide

C12H17FN2O4S2 — CID 104982715

IUPAC2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(F)c(S(=O)(=O)N[C@H]2CCCNC2)c1
InChIInChI=1S/C12H17FN2O4S2/c1-20(16,17)10-4-5-11(13)12(7-10)21(18,19)15-9-3-2-6-14-8-9/h4-5,7,9,14-15H,2-3,6,8H2,1H3/t9-/m0/s1
InChIKeyXQIJFNHEYRMWCM-VIFPVBQESA-N
MW336.41 g/mol
LogP0.26
Rot. Bonds4

About 2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide

2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide (PubChem CID 104982715) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
PubChem CID104982715
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC Name2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(F)c(S(=O)(=O)N[C@H]2CCCNC2)c1
InChIInChI=1S/C12H17FN2O4S2/c1-20(16,17)10-4-5-11(13)12(7-10)21(18,19)15-9-3-2-6-14-8-9/h4-5,7,9,14-15H,2-3,6,8H2,1H3/t9-/m0/s1
InChIKeyXQIJFNHEYRMWCM-VIFPVBQESA-N
XLogP0.26
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716722
2,5-difluoro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723761
2,4-difluoro-5-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 119964177
2-fluoro-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 124625901
4-chloro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964099
5-bromo-2,4-difluoro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 166174754
3-fluoro-4-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982668
2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80562570
2,5-dimethyl-3-methylsulfonyl-N-piperidin-3-ylbenzenesulfonamide
CID 119964596
5-chloro-2-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716768
4-chloro-2-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723768
3-cyano-4-fluoro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723667

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide (CID 104982715) is 2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide is CS(=O)(=O)c1ccc(F)c(S(=O)(=O)N[C@H]2CCCNC2)c1.
What is the InChIKey of 2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The InChIKey is XQIJFNHEYRMWCM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17FN2O4S2/c1-20(16,17)10-4-5-11(13)12(7-10)21(18,19)15-9-3-2-6-14-8-9/h4-5,7,9,14-15H,2-3,6,8H2,1H3/t9-/m0/s1.
What are the key properties of 2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
2-fluoro-5-methylsulfonyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide has a molecular weight of 336.41 g/mol, XLogP of 0.26, 4 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-[(3S)-piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 104982715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).