N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide

C17H18F3NO5S — CID 90534852

IUPACN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C17H18F3NO5S/c1-25-15-8-7-13(9-16(15)26-2)27(23,24)21-10-14(22)11-3-5-12(6-4-11)17(18,19)20/h3-9,14,21-22H,10H2,1-2H3
InChIKeyKGWNGFIHXPXCBO-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.73
Rot. Bonds7

About N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide

N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 90534852) has the molecular formula C17H18F3NO5S and a molecular weight of 405.39 g/mol. Its IUPAC name is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID90534852
Molecular FormulaC17H18F3NO5S
Molecular Weight405.39 g/mol
Exact Mass405.09
IUPAC NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C17H18F3NO5S/c1-25-15-8-7-13(9-16(15)26-2)27(23,24)21-10-14(22)11-3-5-12(6-4-11)17(18,19)20/h3-9,14,21-22H,10H2,1-2H3
InChIKeyKGWNGFIHXPXCBO-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 90534836
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
CID 90613483
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90534857
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 90613477
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90581968
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 56765486
N-[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]phenyl]acetamide
CID 90534845
N-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide
CID 95967218
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 99979776
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 90496874
N-[(2S)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 124842203
5-chloro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylbenzenesulfonamide
CID 90534838

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide (CID 90534852) is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1OC.
What is the InChIKey of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is KGWNGFIHXPXCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO5S/c1-25-15-8-7-13(9-16(15)26-2)27(23,24)21-10-14(22)11-3-5-12(6-4-11)17(18,19)20/h3-9,14,21-22H,10H2,1-2H3.
What are the key properties of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide?
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 405.39 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 90534852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).