3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide

C12H17FN2O4S2 — CID 119960411

IUPAC3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC2CCNCC2)cc1F
InChIInChI=1S/C12H17FN2O4S2/c1-20(16,17)12-3-2-10(8-11(12)13)21(18,19)15-9-4-6-14-7-5-9/h2-3,8-9,14-15H,4-7H2,1H3
InChIKeySCQMYWQBGSKATN-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.26
Rot. Bonds4

About 3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide

3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 119960411) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide
PubChem CID119960411
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC Name3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC2CCNCC2)cc1F
InChIInChI=1S/C12H17FN2O4S2/c1-20(16,17)12-3-2-10(8-11(12)13)21(18,19)15-9-4-6-14-7-5-9/h2-3,8-9,14-15H,4-7H2,1H3
InChIKeySCQMYWQBGSKATN-UHFFFAOYSA-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

N-(4-aminocyclohexyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 119970503
3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120722763
3-fluoro-4-methoxy-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960633
1-N,2-dimethyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride
CID 120874426
4-(difluoromethoxy)-3-fluoro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 120874438
3-cyano-4-fluoro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960586
4-bromo-3-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 103828887
3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685240
3,4-dichloro-N-piperidin-4-ylbenzenesulfonamide
CID 28810999
4-fluoro-2-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 28810997
1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride
CID 120998885
N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide
CID 107172937

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide (CID 119960411) is 3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide is CS(=O)(=O)c1ccc(S(=O)(=O)NC2CCNCC2)cc1F.
What is the InChIKey of 3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is SCQMYWQBGSKATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2/c1-20(16,17)12-3-2-10(8-11(12)13)21(18,19)15-9-4-6-14-7-5-9/h2-3,8-9,14-15H,4-7H2,1H3.
What are the key properties of 3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide?
3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide 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 3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 119960411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).