4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide

C15H22F3NO4S2 — CID 156529293

IUPAC4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC(C)CC(c1ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C15H22F3NO4S2/c1-10(2)9-14(11(3)4)12-5-7-13(8-6-12)24(20,21)19-25(22,23)15(16,17)18/h5-8,10-11,14,19H,9H2,1-4H3
InChIKeyYIRXVGSRDSZQCJ-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.60
Rot. Bonds7

About 4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide

4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 156529293) has the molecular formula C15H22F3NO4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID156529293
Molecular FormulaC15H22F3NO4S2
Molecular Weight401.47 g/mol
Exact Mass401.09
IUPAC Name4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC(C)CC(c1ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C15H22F3NO4S2/c1-10(2)9-14(11(3)4)12-5-7-13(8-6-12)24(20,21)19-25(22,23)15(16,17)18/h5-8,10-11,14,19H,9H2,1-4H3
InChIKeyYIRXVGSRDSZQCJ-UHFFFAOYSA-N
XLogP3.60
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide (CID 156529293) is 4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide is CC(C)CC(c1ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1)C(C)C.
What is the InChIKey of 4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is YIRXVGSRDSZQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO4S2/c1-10(2)9-14(11(3)4)12-5-7-13(8-6-12)24(20,21)19-25(22,23)15(16,17)18/h5-8,10-11,14,19H,9H2,1-4H3.
What are the key properties of 4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 401.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 156529293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).