N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide

C19H20N2O5S — CID 40912395

IUPACN-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C19H20N2O5S/c1-13-2-5-16(6-3-13)27(23,24)20-10-14-8-19(22)21(11-14)15-4-7-17-18(9-15)26-12-25-17/h2-7,9,14,20H,8,10-12H2,1H3/t14-/m0/s1
InChIKeyISHVYMJFQJMHGZ-AWEZNQCLSA-N
MW388.45 g/mol
LogP2.06
Rot. Bonds5

About N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide

N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 40912395) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID40912395
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC NameN-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C19H20N2O5S/c1-13-2-5-16(6-3-13)27(23,24)20-10-14-8-19(22)21(11-14)15-4-7-17-18(9-15)26-12-25-17/h2-7,9,14,20H,8,10-12H2,1H3/t14-/m0/s1
InChIKeyISHVYMJFQJMHGZ-AWEZNQCLSA-N
XLogP2.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.06
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-fluorobenzenesulfonamide
CID 40912404
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-bromobenzenesulfonamide
CID 40912401
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 40912420
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]naphthalene-2-sulfonamide
CID 40912417
N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110413537
4-chloro-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 16919756
4-methoxy-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 16919759
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-sulfonamide
CID 16919823
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55581237
4-fluoro-N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912146
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-(diethylsulfamoyl)benzamide
CID 16919210

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide (CID 40912395) is N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is ISHVYMJFQJMHGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13-2-5-16(6-3-13)27(23,24)20-10-14-8-19(22)21(11-14)15-4-7-17-18(9-15)26-12-25-17/h2-7,9,14,20H,8,10-12H2,1H3/t14-/m0/s1.
What are the key properties of N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 388.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 40912395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).