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

C22H23F3N2O3S — CID 22042589

IUPACN-methyl-N-[4-[2,2,2-trifluoro-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
SMILESCOCCn1cccc1C(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C22H23F3N2O3S/c1-26(31(28,29)19-7-4-3-5-8-19)18-12-10-17(11-13-18)21(22(23,24)25)20-9-6-14-27(20)15-16-30-2/h3-14,21H,15-16H2,1-2H3
InChIKeySAIJBWDHHOMPIR-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.65
Rot. Bonds8

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

N-methyl-N-[4-[2,2,2-trifluoro-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide (PubChem CID 22042589) has the molecular formula C22H23F3N2O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-methyl-N-[4-[2,2,2-trifluoro-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[2,2,2-trifluoro-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
PubChem CID22042589
Molecular FormulaC22H23F3N2O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC NameN-methyl-N-[4-[2,2,2-trifluoro-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
SMILESCOCCn1cccc1C(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C22H23F3N2O3S/c1-26(31(28,29)19-7-4-3-5-8-19)18-12-10-17(11-13-18)21(22(23,24)25)20-9-6-14-27(20)15-16-30-2/h3-14,21H,15-16H2,1-2H3
InChIKeySAIJBWDHHOMPIR-UHFFFAOYSA-N
XLogP4.65
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[2,2,2-trifluoro-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[2,2,2-trifluoro-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide (CID 22042589) is N-methyl-N-[4-[2,2,2-trifluoro-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-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[2,2,2-trifluoro-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide is COCCn1cccc1C(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-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The InChIKey is SAIJBWDHHOMPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3S/c1-26(31(28,29)19-7-4-3-5-8-19)18-12-10-17(11-13-18)21(22(23,24)25)20-9-6-14-27(20)15-16-30-2/h3-14,21H,15-16H2,1-2H3.
What are the key properties of N-methyl-N-[4-[2,2,2-trifluoro-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
N-methyl-N-[4-[2,2,2-trifluoro-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide has a molecular weight of 452.50 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[2,2,2-trifluoro-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22042589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).