N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide

C16H15F3N2O5S — CID 90534850

IUPACN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O5S/c1-10-2-7-13(21(23)24)8-15(10)27(25,26)20-9-14(22)11-3-5-12(6-4-11)16(17,18)19/h2-8,14,20,22H,9H2,1H3
InChIKeyOWFCFJLVQWNRIV-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.93
Rot. Bonds6

About N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide

N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 90534850) has the molecular formula C16H15F3N2O5S and a molecular weight of 404.37 g/mol. Its IUPAC name is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID90534850
Molecular FormulaC16H15F3N2O5S
Molecular Weight404.37 g/mol
Exact Mass404.07
IUPAC NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O5S/c1-10-2-7-13(21(23)24)8-15(10)27(25,26)20-9-14(22)11-3-5-12(6-4-11)16(17,18)19/h2-8,14,20,22H,9H2,1H3
InChIKeyOWFCFJLVQWNRIV-UHFFFAOYSA-N
XLogP2.93
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
5-chloro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylbenzenesulfonamide
CID 90534838
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90580894
(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 129359712
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 166232803
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121179561
3-chloro-N-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylbenzenesulfonamide
CID 95368266
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
CID 43029553
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide (CID 90534850) is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is OWFCFJLVQWNRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O5S/c1-10-2-7-13(21(23)24)8-15(10)27(25,26)20-9-14(22)11-3-5-12(6-4-11)16(17,18)19/h2-8,14,20,22H,9H2,1H3.
What are the key properties of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 404.37 g/mol, XLogP of 2.93, 6 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]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 90534850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).