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

C23H25F3N2O4S — CID 22042635

IUPACN-methyl-N-[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
SMILESCOCCn1cccc1C(OC)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H25F3N2O4S/c1-27(33(29,30)20-8-5-4-6-9-20)19-13-11-18(12-14-19)22(32-3,23(24,25)26)21-10-7-15-28(21)16-17-31-2/h4-15H,16-17H2,1-3H3
InChIKeyGBXFIRKYLMIFBA-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.41
Rot. Bonds9

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

N-methyl-N-[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide (PubChem CID 22042635) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-methyl-N-[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
PubChem CID22042635
Molecular FormulaC23H25F3N2O4S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC NameN-methyl-N-[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
SMILESCOCCn1cccc1C(OC)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H25F3N2O4S/c1-27(33(29,30)20-8-5-4-6-9-20)19-13-11-18(12-14-19)22(32-3,23(24,25)26)21-10-7-15-28(21)16-17-31-2/h4-15H,16-17H2,1-3H3
InChIKeyGBXFIRKYLMIFBA-UHFFFAOYSA-N
XLogP4.41
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
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-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide (CID 22042635) is N-methyl-N-[4-[2,2,2-trifluoro-1-methoxy-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-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide is COCCn1cccc1C(OC)(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-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The InChIKey is GBXFIRKYLMIFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4S/c1-27(33(29,30)20-8-5-4-6-9-20)19-13-11-18(12-14-19)22(32-3,23(24,25)26)21-10-7-15-28(21)16-17-31-2/h4-15H,16-17H2,1-3H3.
What are the key properties of N-methyl-N-[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
N-methyl-N-[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide has a molecular weight of 482.52 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 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-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22042635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).