N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide

C21H21F3N2O4S — CID 70695819

IUPACN-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
SMILESCN(c1ccc(C(O)(c2cccn2CCO)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21F3N2O4S/c1-25(31(29,30)18-6-3-2-4-7-18)17-11-9-16(10-12-17)20(28,21(22,23)24)19-8-5-13-26(19)14-15-27/h2-13,27-28H,14-15H2,1H3
InChIKeyWQCIALMIQSFUQE-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.10
Rot. Bonds7

About N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide

N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide (PubChem CID 70695819) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
PubChem CID70695819
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC NameN-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
SMILESCN(c1ccc(C(O)(c2cccn2CCO)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21F3N2O4S/c1-25(31(29,30)18-6-3-2-4-7-18)17-11-9-16(10-12-17)20(28,21(22,23)24)19-8-5-13-26(19)14-15-27/h2-13,27-28H,14-15H2,1H3
InChIKeyWQCIALMIQSFUQE-UHFFFAOYSA-N
XLogP3.10
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide (CID 70695819) is N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide is CN(c1ccc(C(O)(c2cccn2CCO)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The InChIKey is WQCIALMIQSFUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-25(31(29,30)18-6-3-2-4-7-18)17-11-9-16(10-12-17)20(28,21(22,23)24)19-8-5-13-26(19)14-15-27/h2-13,27-28H,14-15H2,1H3.
What are the key properties of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide has a molecular weight of 454.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-hydroxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 70695819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).