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

C23H25F3N2O4S — CID 91482061

IUPACN-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide
SMILESCOCCn1cccc1C(OC)(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H25F3N2O4S/c1-31-16-15-28-14-6-9-21(28)22(32-2,23(24,25)26)19-12-10-18(11-13-19)17-27-33(29,30)20-7-4-3-5-8-20/h3-14,27H,15-17H2,1-2H3
InChIKeyZNTUXZURKGPATG-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.07
Rot. Bonds10

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

N-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide (PubChem CID 91482061) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide
PubChem CID91482061
Molecular FormulaC23H25F3N2O4S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC NameN-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide
SMILESCOCCn1cccc1C(OC)(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H25F3N2O4S/c1-31-16-15-28-14-6-9-21(28)22(32-2,23(24,25)26)19-12-10-18(11-13-19)17-27-33(29,30)20-7-4-3-5-8-20/h3-14,27H,15-17H2,1-2H3
InChIKeyZNTUXZURKGPATG-UHFFFAOYSA-N
XLogP4.07
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide (CID 91482061) is N-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide is COCCn1cccc1C(OC)(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of N-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is ZNTUXZURKGPATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4S/c1-31-16-15-28-14-6-9-21(28)22(32-2,23(24,25)26)19-12-10-18(11-13-19)17-27-33(29,30)20-7-4-3-5-8-20/h3-14,27H,15-17H2,1-2H3.
What are the key properties of N-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide?
N-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 482.52 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 91482061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).