methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate

C22H25NO4S — CID 122629429

IUPACmethyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC1(CC2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H25NO4S/c1-16-3-7-20(8-4-16)28(25,26)23-12-11-22(15-23)10-9-17-5-6-18(21(24)27-2)13-19(17)14-22/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyVNKJFBFEONSHOQ-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.35
Rot. Bonds3

About methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate

methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate (PubChem CID 122629429) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate.

Molecular Properties

Compound Namemethyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
PubChem CID122629429
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Namemethyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC1(CC2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H25NO4S/c1-16-3-7-20(8-4-16)28(25,26)23-12-11-22(15-23)10-9-17-5-6-18(21(24)27-2)13-19(17)14-22/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyVNKJFBFEONSHOQ-UHFFFAOYSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The IUPAC name of methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate (CID 122629429) is methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate.
What is the SMILES notation for methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The canonical SMILES for methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate is COC(=O)c1ccc2c(c1)CC1(CC2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The InChIKey is VNKJFBFEONSHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-16-3-7-20(8-4-16)28(25,26)23-12-11-22(15-23)10-9-17-5-6-18(21(24)27-2)13-19(17)14-22/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate is sourced from PubChem (CID 122629429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).