N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide

C14H15F3N2O3S — CID 95982560

IUPACN-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCn1cccc1[C@@H](O)CNS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O3S/c1-19-8-2-3-12(19)13(20)9-18-23(21,22)11-6-4-10(5-7-11)14(15,16)17/h2-8,13,18,20H,9H2,1H3/t13-/m0/s1
InChIKeyHDWVKTCNWPVQLL-ZDUSSCGKSA-N
MW348.35 g/mol
LogP2.06
Rot. Bonds5

About N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide

N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 95982560) has the molecular formula C14H15F3N2O3S and a molecular weight of 348.35 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID95982560
Molecular FormulaC14H15F3N2O3S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC NameN-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCn1cccc1[C@@H](O)CNS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O3S/c1-19-8-2-3-12(19)13(20)9-18-23(21,22)11-6-4-10(5-7-11)14(15,16)17/h2-8,13,18,20H,9H2,1H3/t13-/m0/s1
InChIKeyHDWVKTCNWPVQLL-ZDUSSCGKSA-N
XLogP2.06
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 95982560) is N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide is Cn1cccc1[C@@H](O)CNS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HDWVKTCNWPVQLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15F3N2O3S/c1-19-8-2-3-12(19)13(20)9-18-23(21,22)11-6-4-10(5-7-11)14(15,16)17/h2-8,13,18,20H,9H2,1H3/t13-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 348.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 95982560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).