2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine

C19H22ClF3N2O3S — CID 142896442

IUPAC2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine
SMILESCN1CCCC1.Cc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O)c2)c(Cl)c1
InChIInChI=1S/C14H11ClF3NO3S.C5H11N/c1-8-2-5-13(11(15)6-8)23(21,22)19-9-3-4-10(12(20)7-9)14(16,17)18;1-6-4-2-3-5-6/h2-7,19-20H,1H3;2-5H2,1H3
InChIKeyXWPYDHVBCHOUSW-UHFFFAOYSA-N
MW450.91 g/mol
LogP4.89
Rot. Bonds3

About 2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine

2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine (PubChem CID 142896442) has the molecular formula C19H22ClF3N2O3S and a molecular weight of 450.91 g/mol. Its IUPAC name is 2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine.

Molecular Properties

Compound Name2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine
PubChem CID142896442
Molecular FormulaC19H22ClF3N2O3S
Molecular Weight450.91 g/mol
Exact Mass450.10
IUPAC Name2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine
SMILESCN1CCCC1.Cc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O)c2)c(Cl)c1
InChIInChI=1S/C14H11ClF3NO3S.C5H11N/c1-8-2-5-13(11(15)6-8)23(21,22)19-9-3-4-10(12(20)7-9)14(16,17)18;1-6-4-2-3-5-6/h2-7,19-20H,1H3;2-5H2,1H3
InChIKeyXWPYDHVBCHOUSW-UHFFFAOYSA-N
XLogP4.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine?
The IUPAC name of 2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine (CID 142896442) is 2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine.
What is the SMILES notation for 2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine?
The canonical SMILES for 2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine is CN1CCCC1.Cc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine?
The InChIKey is XWPYDHVBCHOUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO3S.C5H11N/c1-8-2-5-13(11(15)6-8)23(21,22)19-9-3-4-10(12(20)7-9)14(16,17)18;1-6-4-2-3-5-6/h2-7,19-20H,1H3;2-5H2,1H3.
What are the key properties of 2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine?
2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine has a molecular weight of 450.91 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide;1-methylpyrrolidine is sourced from PubChem (CID 142896442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).