4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide

C20H20F3NO4S — CID 22917266

IUPAC4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(CO)(CO)C2)cc1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)15-5-1-13(2-6-15)17-9-19(11-25,12-26)10-18(17)14-3-7-16(8-4-14)29(24,27)28/h1-8,25-26H,9-12H2,(H2,24,27,28)
InChIKeyWXPFMNBUIYBLMO-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.03
Rot. Bonds5

About 4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide

4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide (PubChem CID 22917266) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is 4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide
PubChem CID22917266
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Name4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(CO)(CO)C2)cc1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)15-5-1-13(2-6-15)17-9-19(11-25,12-26)10-18(17)14-3-7-16(8-4-14)29(24,27)28/h1-8,25-26H,9-12H2,(H2,24,27,28)
InChIKeyWXPFMNBUIYBLMO-UHFFFAOYSA-N
XLogP3.03
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide (CID 22917266) is 4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(CO)(CO)C2)cc1.
What is the InChIKey of 4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide?
The InChIKey is WXPFMNBUIYBLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c21-20(22,23)15-5-1-13(2-6-15)17-9-19(11-25,12-26)10-18(17)14-3-7-16(8-4-14)29(24,27)28/h1-8,25-26H,9-12H2,(H2,24,27,28).
What are the key properties of 4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide?
4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide has a molecular weight of 427.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide is sourced from PubChem (CID 22917266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).