N-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide

C27H25F3N2O3S — CID 90911737

IUPACN-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide
SMILESCOC(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)(c1cccn1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C27H25F3N2O3S/c1-35-26(27(28,29)30,25-13-8-18-32(25)20-22-9-4-2-5-10-22)23-16-14-21(15-17-23)19-31-36(33,34)24-11-6-3-7-12-24/h2-18,31H,19-20H2,1H3
InChIKeyFDLWRCNKWVPRQD-UHFFFAOYSA-N
MW514.57 g/mol
LogP5.47
Rot. Bonds9

About N-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide

N-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide (PubChem CID 90911737) has the molecular formula C27H25F3N2O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide
PubChem CID90911737
Molecular FormulaC27H25F3N2O3S
Molecular Weight514.57 g/mol
Exact Mass514.15
IUPAC NameN-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide
SMILESCOC(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)(c1cccn1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C27H25F3N2O3S/c1-35-26(27(28,29)30,25-13-8-18-32(25)20-22-9-4-2-5-10-22)23-16-14-21(15-17-23)19-31-36(33,34)24-11-6-3-7-12-24/h2-18,31H,19-20H2,1H3
InChIKeyFDLWRCNKWVPRQD-UHFFFAOYSA-N
XLogP5.47
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide 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-methoxyethyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide (CID 90911737) is N-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide is COC(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)(c1cccn1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of N-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is FDLWRCNKWVPRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3S/c1-35-26(27(28,29)30,25-13-8-18-32(25)20-22-9-4-2-5-10-22)23-16-14-21(15-17-23)19-31-36(33,34)24-11-6-3-7-12-24/h2-18,31H,19-20H2,1H3.
What are the key properties of N-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide?
N-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 514.57 g/mol, XLogP of 5.47, 9 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-methoxyethyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 90911737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).