N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide

C21H26N2O5S — CID 40912055

IUPACN-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCCOc1ccc(N2C[C@@H](CNS(=O)(=O)c3ccc(OC)c(C)c3)CC2=O)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-28-18-7-5-17(6-8-18)23-14-16(12-21(23)24)13-22-29(25,26)19-9-10-20(27-3)15(2)11-19/h5-11,16,22H,4,12-14H2,1-3H3/t16-/m1/s1
InChIKeyHCOFPPDFADFRPJ-MRXNPFEDSA-N
MW418.52 g/mol
LogP2.73
Rot. Bonds8

About N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide

N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 40912055) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID40912055
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCCOc1ccc(N2C[C@@H](CNS(=O)(=O)c3ccc(OC)c(C)c3)CC2=O)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-28-18-7-5-17(6-8-18)23-14-16(12-21(23)24)13-22-29(25,26)19-9-10-20(27-3)15(2)11-19/h5-11,16,22H,4,12-14H2,1-3H3/t16-/m1/s1
InChIKeyHCOFPPDFADFRPJ-MRXNPFEDSA-N
XLogP2.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-methyl-N-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40911748
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 16919638
3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912077
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 16919630
4-methoxy-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 16919759
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 16919659
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 16919719
N-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 40911982
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2,4-difluorobenzenesulfonamide
CID 16919655
N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]ethanesulfonamide
CID 16919591
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
CID 16919658
N-[4-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methylsulfamoyl]phenyl]acetamide
CID 16919601

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide (CID 40912055) is N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide is CCOc1ccc(N2C[C@@H](CNS(=O)(=O)c3ccc(OC)c(C)c3)CC2=O)cc1.
What is the InChIKey of N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is HCOFPPDFADFRPJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-28-18-7-5-17(6-8-18)23-14-16(12-21(23)24)13-22-29(25,26)19-9-10-20(27-3)15(2)11-19/h5-11,16,22H,4,12-14H2,1-3H3/t16-/m1/s1.
What are the key properties of N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide?
N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 418.52 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 40912055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).