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

C22H23F3N2O4S — CID 22042567

IUPACN-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
SMILESCOCCn1cccc1C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C22H23F3N2O4S/c1-26(32(29,30)19-7-4-3-5-8-19)18-12-10-17(11-13-18)21(28,22(23,24)25)20-9-6-14-27(20)15-16-31-2/h3-14,28H,15-16H2,1-2H3
InChIKeyYNUCWQDMZHYFEC-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.76
Rot. Bonds8

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

N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide (PubChem CID 22042567) has the molecular formula C22H23F3N2O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
PubChem CID22042567
Molecular FormulaC22H23F3N2O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC NameN-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
SMILESCOCCn1cccc1C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C22H23F3N2O4S/c1-26(32(29,30)19-7-4-3-5-8-19)18-12-10-17(11-13-18)21(28,22(23,24)25)20-9-6-14-27(20)15-16-31-2/h3-14,28H,15-16H2,1-2H3
InChIKeyYNUCWQDMZHYFEC-UHFFFAOYSA-N
XLogP3.76
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
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-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide (CID 22042567) is N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)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-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide is COCCn1cccc1C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The InChIKey is YNUCWQDMZHYFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4S/c1-26(32(29,30)19-7-4-3-5-8-19)18-12-10-17(11-13-18)21(28,22(23,24)25)20-9-6-14-27(20)15-16-31-2/h3-14,28H,15-16H2,1-2H3.
What are the key properties of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide has a molecular weight of 468.50 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 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-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22042567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).