N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide

C17H18F3NO6S — CID 99979776

IUPACN-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc([C@H](O)CNS(=O)(=O)c2ccccc2OC(F)(F)F)cc1OC
InChIInChI=1S/C17H18F3NO6S/c1-25-13-8-7-11(9-15(13)26-2)12(22)10-21-28(23,24)16-6-4-3-5-14(16)27-17(18,19)20/h3-9,12,21-22H,10H2,1-2H3/t12-/m1/s1
InChIKeyWEKCKIOCRGFOHR-GFCCVEGCSA-N
MW421.39 g/mol
LogP2.61
Rot. Bonds8

About N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 99979776) has the molecular formula C17H18F3NO6S and a molecular weight of 421.39 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID99979776
Molecular FormulaC17H18F3NO6S
Molecular Weight421.39 g/mol
Exact Mass421.08
IUPAC NameN-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc([C@H](O)CNS(=O)(=O)c2ccccc2OC(F)(F)F)cc1OC
InChIInChI=1S/C17H18F3NO6S/c1-25-13-8-7-11(9-15(13)26-2)12(22)10-21-28(23,24)16-6-4-3-5-14(16)27-17(18,19)20/h3-9,12,21-22H,10H2,1-2H3/t12-/m1/s1
InChIKeyWEKCKIOCRGFOHR-GFCCVEGCSA-N
XLogP2.61
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31065703
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,4-dimethoxybenzenesulfonamide
CID 90613527
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide
CID 90613499
N-(2-aminopropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 63731279
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
CID 90613483
N-methoxy-2-(trifluoromethoxy)benzenesulfonamide
CID 60713586
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide
CID 90534852
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 90613477
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide
CID 90613450
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate
CID 46102503
2-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 47104188
N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 3841687

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 99979776) is N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide is COc1ccc([C@H](O)CNS(=O)(=O)c2ccccc2OC(F)(F)F)cc1OC.
What is the InChIKey of N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WEKCKIOCRGFOHR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18F3NO6S/c1-25-13-8-7-11(9-15(13)26-2)12(22)10-21-28(23,24)16-6-4-3-5-14(16)27-17(18,19)20/h3-9,12,21-22H,10H2,1-2H3/t12-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 421.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 99979776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).