N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide

C18H16F3NO4S2 — CID 86264025

IUPACN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCC(O)(CNS(=O)(=O)c1ccccc1OC(F)(F)F)c1cc2ccccc2s1
InChIInChI=1S/C18H16F3NO4S2/c1-17(23,16-10-12-6-2-4-8-14(12)27-16)11-22-28(24,25)15-9-5-3-7-13(15)26-18(19,20)21/h2-10,22-23H,11H2,1H3
InChIKeyPMFBPOZNKLNMQR-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.99
Rot. Bonds6

About N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 86264025) has the molecular formula C18H16F3NO4S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID86264025
Molecular FormulaC18H16F3NO4S2
Molecular Weight431.46 g/mol
Exact Mass431.05
IUPAC NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCC(O)(CNS(=O)(=O)c1ccccc1OC(F)(F)F)c1cc2ccccc2s1
InChIInChI=1S/C18H16F3NO4S2/c1-17(23,16-10-12-6-2-4-8-14(12)27-16)11-22-28(24,25)15-9-5-3-7-13(15)26-18(19,20)21/h2-10,22-23H,11H2,1H3
InChIKeyPMFBPOZNKLNMQR-UHFFFAOYSA-N
XLogP3.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 86264025) is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide is CC(O)(CNS(=O)(=O)c1ccccc1OC(F)(F)F)c1cc2ccccc2s1.
What is the InChIKey of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is PMFBPOZNKLNMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S2/c1-17(23,16-10-12-6-2-4-8-14(12)27-16)11-22-28(24,25)15-9-5-3-7-13(15)26-18(19,20)21/h2-10,22-23H,11H2,1H3.
What are the key properties of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 431.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 86264025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).