N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide

C18H20F3NO4S — CID 99872886

IUPACN-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCC[C@@H](CCO)c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4S/c19-18(20,21)26-16-6-8-17(9-7-16)27(24,25)22-12-10-15(11-13-23)14-4-2-1-3-5-14/h1-9,15,22-23H,10-13H2/t15-/m0/s1
InChIKeyHTLPVVKUVFOLCP-HNNXBMFYSA-N
MW403.42 g/mol
LogP3.42
Rot. Bonds9

About N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 99872886) has the molecular formula C18H20F3NO4S and a molecular weight of 403.42 g/mol. Its IUPAC name is N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID99872886
Molecular FormulaC18H20F3NO4S
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC NameN-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCC[C@@H](CCO)c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4S/c19-18(20,21)26-16-6-8-17(9-7-16)27(24,25)22-12-10-15(11-13-23)14-4-2-1-3-5-14/h1-9,15,22-23H,10-13H2/t15-/m0/s1
InChIKeyHTLPVVKUVFOLCP-HNNXBMFYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-5-hydroxy-3-phenylpentyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 99872932
N-(4-hydroxybutyl)-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 11509340
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
N-(5-hydroxy-3-phenylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121112316
N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide
CID 121112304
N-(3-hydroxy-3-thiophen-2-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71787868
N-[(3R)-5-hydroxy-3-phenylpentyl]-4-methoxy-2-methylbenzenesulfonamide
CID 99872864
N-(5-hydroxy-3-phenylpentyl)ethanesulfonamide
CID 121112259
N-(5-hydroxy-3-phenylpentyl)-1-phenylmethanesulfonamide
CID 121112268
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide
CID 25139967
N-[1-(hydroxymethyl)cyclopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 115902946

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 99872886) is N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCC[C@@H](CCO)c1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is HTLPVVKUVFOLCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20F3NO4S/c19-18(20,21)26-16-6-8-17(9-7-16)27(24,25)22-12-10-15(11-13-23)14-4-2-1-3-5-14/h1-9,15,22-23H,10-13H2/t15-/m0/s1.
What are the key properties of N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 403.42 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 99872886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).