naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate

C21H19NO4S — CID 52769070

IUPACnaphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCc1cc(N2CCCC2=O)ccc1S(=O)(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H19NO4S/c1-15-13-18(22-12-4-7-21(22)23)9-11-20(15)27(24,25)26-19-10-8-16-5-2-3-6-17(16)14-19/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3
InChIKeyRJYNPTFDOAYFKQ-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.04
Rot. Bonds4

About naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate

naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate (PubChem CID 52769070) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
PubChem CID52769070
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Namenaphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCc1cc(N2CCCC2=O)ccc1S(=O)(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H19NO4S/c1-15-13-18(22-12-4-7-21(22)23)9-11-20(15)27(24,25)26-19-10-8-16-5-2-3-6-17(16)14-19/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3
InChIKeyRJYNPTFDOAYFKQ-UHFFFAOYSA-N
XLogP4.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 52769081
(2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 60591526
2-methyl-4-(2-oxopyrrolidin-1-yl)-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541173
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 167376306
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate
CID 26542625
N-(2-ethoxyphenyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 86848405
2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 18096724
N-cyclopentyl-2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 47081376
N-(2-chloro-4-methoxyphenyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 86858451
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate
CID 26542603
2,6-dimethyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonyl chloride
CID 16642641
methyl (2S)-3-hydroxy-2-[[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate
CID 75443856

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The IUPAC name of naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate (CID 52769070) is naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate.
What is the SMILES notation for naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The canonical SMILES for naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate is Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The InChIKey is RJYNPTFDOAYFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-15-13-18(22-12-4-7-21(22)23)9-11-20(15)27(24,25)26-19-10-8-16-5-2-3-6-17(16)14-19/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3.
What are the key properties of naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate has a molecular weight of 381.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 52769070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).