N-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide

C17H17F3N2O5S — CID 11538968

IUPACN-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1-c1ccc(S(=O)(=O)NCCCCO)c(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O5S/c18-17(19,20)14-11-12(13-5-1-2-6-15(13)22(24)25)7-8-16(14)28(26,27)21-9-3-4-10-23/h1-2,5-8,11,21,23H,3-4,9-10H2
InChIKeyHFYZMYCPDJGOFG-UHFFFAOYSA-N
MW418.39 g/mol
LogP3.33
Rot. Bonds8

About N-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide

N-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 11538968) has the molecular formula C17H17F3N2O5S and a molecular weight of 418.39 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID11538968
Molecular FormulaC17H17F3N2O5S
Molecular Weight418.39 g/mol
Exact Mass418.08
IUPAC NameN-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1-c1ccc(S(=O)(=O)NCCCCO)c(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O5S/c18-17(19,20)14-11-12(13-5-1-2-6-15(13)22(24)25)7-8-16(14)28(26,27)21-9-3-4-10-23/h1-2,5-8,11,21,23H,3-4,9-10H2
InChIKeyHFYZMYCPDJGOFG-UHFFFAOYSA-N
XLogP3.33
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide (CID 11538968) is N-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide is O=[N+]([O-])c1ccccc1-c1ccc(S(=O)(=O)NCCCCO)c(C(F)(F)F)c1.
What is the InChIKey of N-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HFYZMYCPDJGOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O5S/c18-17(19,20)14-11-12(13-5-1-2-6-15(13)22(24)25)7-8-16(14)28(26,27)21-9-3-4-10-23/h1-2,5-8,11,21,23H,3-4,9-10H2.
What are the key properties of N-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide?
N-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 418.39 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-4-(2-nitrophenyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11538968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).