N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide

C15H13F3N2O3S — CID 99604639

IUPACN-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide
SMILESCn1ccc([C@H](NS(=O)(=O)c2cc3ccccc3o2)C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O3S/c1-20-7-6-11(9-20)14(15(16,17)18)19-24(21,22)13-8-10-4-2-3-5-12(10)23-13/h2-9,14,19H,1H3/t14-/m0/s1
InChIKeyOHMWPEDEGLUXFE-AWEZNQCLSA-N
MW358.34 g/mol
LogP3.35
Rot. Bonds4

About N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide

N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide (PubChem CID 99604639) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide
PubChem CID99604639
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC NameN-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide
SMILESCn1ccc([C@H](NS(=O)(=O)c2cc3ccccc3o2)C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O3S/c1-20-7-6-11(9-20)14(15(16,17)18)19-24(21,22)13-8-10-4-2-3-5-12(10)23-13/h2-9,14,19H,1H3/t14-/m0/s1
InChIKeyOHMWPEDEGLUXFE-AWEZNQCLSA-N
XLogP3.35
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide (CID 99604639) is N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide is Cn1ccc([C@H](NS(=O)(=O)c2cc3ccccc3o2)C(F)(F)F)c1.
What is the InChIKey of N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide?
The InChIKey is OHMWPEDEGLUXFE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c1-20-7-6-11(9-20)14(15(16,17)18)19-24(21,22)13-8-10-4-2-3-5-12(10)23-13/h2-9,14,19H,1H3/t14-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide?
N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide has a molecular weight of 358.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 99604639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).