2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide

C12H15F3N2O4S2 — CID 136573940

IUPAC2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
SMILESCS(=O)(=O)N1CCCC(NS(=O)(=O)c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C12H15F3N2O4S2/c1-22(18,19)17-4-2-3-8(7-17)16-23(20,21)12-6-10(14)9(13)5-11(12)15/h5-6,8,16H,2-4,7H2,1H3
InChIKeyABURHUPUFNBZDK-UHFFFAOYSA-N
MW372.39 g/mol
LogP0.81
Rot. Bonds4

About 2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide

2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide (PubChem CID 136573940) has the molecular formula C12H15F3N2O4S2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
PubChem CID136573940
Molecular FormulaC12H15F3N2O4S2
Molecular Weight372.39 g/mol
Exact Mass372.04
IUPAC Name2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
SMILESCS(=O)(=O)N1CCCC(NS(=O)(=O)c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C12H15F3N2O4S2/c1-22(18,19)17-4-2-3-8(7-17)16-23(20,21)12-6-10(14)9(13)5-11(12)15/h5-6,8,16H,2-4,7H2,1H3
InChIKeyABURHUPUFNBZDK-UHFFFAOYSA-N
XLogP0.81
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
CID 47958214
N-(1-methylsulfonylpiperidin-3-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 47958232
4-fluoro-N-(1-methylsulfonylpyrrolidin-3-yl)benzenesulfonamide
CID 110871302
5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47909698
4-cyano-2,6-difluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 136513861
2,4-difluoro-5-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 119964177
1-cyclopropyl-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94211342
1-methylsulfonyl-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-3-amine
CID 47982910
1-(2-fluorophenyl)-N-(1-methylsulfonylpiperidin-3-yl)cyclopentane-1-carboxamide
CID 47908630
2,6-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)morpholine-4-sulfonamide
CID 47958261
4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
CID 119182615
2,6-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-amine
CID 47406249

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide?
The IUPAC name of 2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide (CID 136573940) is 2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide?
The canonical SMILES for 2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide is CS(=O)(=O)N1CCCC(NS(=O)(=O)c2cc(F)c(F)cc2F)C1.
What is the InChIKey of 2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide?
The InChIKey is ABURHUPUFNBZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4S2/c1-22(18,19)17-4-2-3-8(7-17)16-23(20,21)12-6-10(14)9(13)5-11(12)15/h5-6,8,16H,2-4,7H2,1H3.
What are the key properties of 2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide?
2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide has a molecular weight of 372.39 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 136573940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).