2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide

C17H18F3NO5S — CID 90498068

IUPAC2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC(O)(c2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO5S/c1-25-13-8-9-14(26-2)15(10-13)27(23,24)21-11-16(22,17(18,19)20)12-6-4-3-5-7-12/h3-10,21-22H,11H2,1-2H3
InChIKeyRIDNOBSYMUQDHH-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.43
Rot. Bonds7

About 2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide

2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide (PubChem CID 90498068) has the molecular formula C17H18F3NO5S and a molecular weight of 405.39 g/mol. Its IUPAC name is 2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
PubChem CID90498068
Molecular FormulaC17H18F3NO5S
Molecular Weight405.39 g/mol
Exact Mass405.09
IUPAC Name2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC(O)(c2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO5S/c1-25-13-8-9-14(26-2)15(10-13)27(23,24)21-11-16(22,17(18,19)20)12-6-4-3-5-7-12/h3-10,21-22H,11H2,1-2H3
InChIKeyRIDNOBSYMUQDHH-UHFFFAOYSA-N
XLogP2.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 95376544
N-[2-hydroxy-2-(4-phenylphenyl)propyl]-2,5-dimethoxybenzenesulfonamide
CID 90497578
N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide
CID 3771736
2,4-difluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498039
2-fluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498025
4-fluoro-2-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 71781995
2,5-dimethoxy-N-(2-phenoxyethyl)benzenesulfonamide
CID 26943488
N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]thiophene-2-sulfonamide
CID 95376528
2,5-dimethoxy-N-(2-methyl-2-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 112504854
3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66165859
N-[(2,5-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3678279
2-(3,4-dimethoxyphenyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]acetamide
CID 95376510

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide (CID 90498068) is 2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCC(O)(c2ccccc2)C(F)(F)F)c1.
What is the InChIKey of 2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The InChIKey is RIDNOBSYMUQDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO5S/c1-25-13-8-9-14(26-2)15(10-13)27(23,24)21-11-16(22,17(18,19)20)12-6-4-3-5-7-12/h3-10,21-22H,11H2,1-2H3.
What are the key properties of 2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide has a molecular weight of 405.39 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 90498068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).