N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide

C18H16F3NO4S — CID 71804281

IUPACN-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCC(O)c1cc2ccccc2o1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO4S/c19-18(20,21)13-5-7-14(8-6-13)27(24,25)22-10-9-15(23)17-11-12-3-1-2-4-16(12)26-17/h1-8,11,15,22-23H,9-10H2
InChIKeyTXFZQCBRRJOCGC-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.85
Rot. Bonds6

About N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71804281) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID71804281
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC NameN-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCC(O)c1cc2ccccc2o1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO4S/c19-18(20,21)13-5-7-14(8-6-13)27(24,25)22-10-9-15(23)17-11-12-3-1-2-4-16(12)26-17/h1-8,11,15,22-23H,9-10H2
InChIKeyTXFZQCBRRJOCGC-UHFFFAOYSA-N
XLogP3.85
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide (CID 71804281) is N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCC(O)c1cc2ccccc2o1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is TXFZQCBRRJOCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c19-18(20,21)13-5-7-14(8-6-13)27(24,25)22-10-9-15(23)17-11-12-3-1-2-4-16(12)26-17/h1-8,11,15,22-23H,9-10H2.
What are the key properties of N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 399.39 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71804281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).