N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide

C21H24N2O5S — CID 40912420

IUPACN-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c(C)c1
InChIInChI=1S/C21H24N2O5S/c1-13-6-14(2)21(15(3)7-13)29(25,26)22-10-16-8-20(24)23(11-16)17-4-5-18-19(9-17)28-12-27-18/h4-7,9,16,22H,8,10-12H2,1-3H3/t16-/m1/s1
InChIKeyNGZAZAXYGUGNON-MRXNPFEDSA-N
MW416.50 g/mol
LogP2.67
Rot. Bonds5

About N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide

N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 40912420) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID40912420
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c(C)c1
InChIInChI=1S/C21H24N2O5S/c1-13-6-14(2)21(15(3)7-13)29(25,26)22-10-16-8-20(24)23(11-16)17-4-5-18-19(9-17)28-12-27-18/h4-7,9,16,22H,8,10-12H2,1-3H3/t16-/m1/s1
InChIKeyNGZAZAXYGUGNON-MRXNPFEDSA-N
XLogP2.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 40912395
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 40912383
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 40912404
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-bromobenzenesulfonamide
CID 40912401
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide
CID 40912417
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-sulfonamide
CID 16919823
N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110413537
1-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 40913484
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-tert-butylurea
CID 40913473
N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2,4-dimethylbenzenesulfonamide
CID 40912201
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-(diethylsulfamoyl)benzamide
CID 16919210
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-chlorobutanamide
CID 16919118

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide (CID 40912420) is N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c(C)c1.
What is the InChIKey of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is NGZAZAXYGUGNON-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13-6-14(2)21(15(3)7-13)29(25,26)22-10-16-8-20(24)23(11-16)17-4-5-18-19(9-17)28-12-27-18/h4-7,9,16,22H,8,10-12H2,1-3H3/t16-/m1/s1.
What are the key properties of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide?
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 416.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 40912420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).