N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide

C26H23F3N2O3S — CID 57404459

IUPACN-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(O)(c2cccn2Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H23F3N2O3S/c1-30(35(33,34)23-11-6-3-7-12-23)22-16-14-21(15-17-22)25(32,26(27,28)29)24-13-8-18-31(24)19-20-9-4-2-5-10-20/h2-18,32H,19H2,1H3
InChIKeyNSXAZYXFYXSEQK-UHFFFAOYSA-N
MW500.54 g/mol
LogP5.16
Rot. Bonds7

About N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide

N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide (PubChem CID 57404459) has the molecular formula C26H23F3N2O3S and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide
PubChem CID57404459
Molecular FormulaC26H23F3N2O3S
Molecular Weight500.54 g/mol
Exact Mass500.14
IUPAC NameN-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(O)(c2cccn2Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H23F3N2O3S/c1-30(35(33,34)23-11-6-3-7-12-23)22-16-14-21(15-17-22)25(32,26(27,28)29)24-13-8-18-31(24)19-20-9-4-2-5-10-20/h2-18,32H,19H2,1H3
InChIKeyNSXAZYXFYXSEQK-UHFFFAOYSA-N
XLogP5.16
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide (CID 57404459) is N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide is CN(c1ccc(C(O)(c2cccn2Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide?
The InChIKey is NSXAZYXFYXSEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3S/c1-30(35(33,34)23-11-6-3-7-12-23)22-16-14-21(15-17-22)25(32,26(27,28)29)24-13-8-18-31(24)19-20-9-4-2-5-10-20/h2-18,32H,19H2,1H3.
What are the key properties of N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide?
N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide has a molecular weight of 500.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 57404459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).