methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate

C37H37NO4S2 — CID 141046954

IUPACmethyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(S(Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C37H37NO4S2/c1-42-37(39)36-24-35(25-38(36)44(40,41)34-22-21-32-19-11-12-20-33(32)23-34)43(26-29-13-5-2-6-14-29,27-30-15-7-3-8-16-30)28-31-17-9-4-10-18-31/h2-23,35-36H,24-28H2,1H3
InChIKeyBHRSJTAMDLIBQJ-UHFFFAOYSA-N
MW623.84 g/mol
LogP7.55
Rot. Bonds10

About methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate

methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate (PubChem CID 141046954) has the molecular formula C37H37NO4S2 and a molecular weight of 623.84 g/mol. Its IUPAC name is methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate
PubChem CID141046954
Molecular FormulaC37H37NO4S2
Molecular Weight623.84 g/mol
Exact Mass623.22
IUPAC Namemethyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(S(Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C37H37NO4S2/c1-42-37(39)36-24-35(25-38(36)44(40,41)34-22-21-32-19-11-12-20-33(32)23-34)43(26-29-13-5-2-6-14-29,27-30-15-7-3-8-16-30)28-31-17-9-4-10-18-31/h2-23,35-36H,24-28H2,1H3
InChIKeyBHRSJTAMDLIBQJ-UHFFFAOYSA-N
XLogP7.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 69429564
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 69433308
tert-butyl (4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 70002765
(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 59886937
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]methanol
CID 57063024
methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate
CID 59908685
methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
CID 86623479
ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate
CID 56994672
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 70000590
methyl (2R,4S)-1-(4-methoxyphenyl)sulfonyl-4-(methylamino)pyrrolidine-2-carboxylate
CID 10782506

Frequently Asked Questions

What is the IUPAC name of methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate (CID 141046954) is methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(S(Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate?
The InChIKey is BHRSJTAMDLIBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO4S2/c1-42-37(39)36-24-35(25-38(36)44(40,41)34-22-21-32-19-11-12-20-33(32)23-34)43(26-29-13-5-2-6-14-29,27-30-15-7-3-8-16-30)28-31-17-9-4-10-18-31/h2-23,35-36H,24-28H2,1H3.
What are the key properties of methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate?
methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate has a molecular weight of 623.84 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 141046954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).