methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate

C30H27NO4S — CID 122383834

IUPACmethyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate
SMILESCOC(=O)[C@H](C1=CC[C@@H](c2cccc3ccccc23)N1S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C30H27NO4S/c1-21-15-17-24(18-16-21)36(33,34)31-27(26-14-8-12-22-9-6-7-13-25(22)26)19-20-28(31)29(30(32)35-2)23-10-4-3-5-11-23/h3-18,20,27,29H,19H2,1-2H3/t27-,29-/m0/s1
InChIKeyLNZIOEIVVIMXBR-YTMVLYRLSA-N
MW497.62 g/mol
LogP6.12
Rot. Bonds6

About methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate

methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate (PubChem CID 122383834) has the molecular formula C30H27NO4S and a molecular weight of 497.62 g/mol. Its IUPAC name is methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate
PubChem CID122383834
Molecular FormulaC30H27NO4S
Molecular Weight497.62 g/mol
Exact Mass497.17
IUPAC Namemethyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate
SMILESCOC(=O)[C@H](C1=CC[C@@H](c2cccc3ccccc23)N1S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C30H27NO4S/c1-21-15-17-24(18-16-21)36(33,34)31-27(26-14-8-12-22-9-6-7-13-25(22)26)19-20-28(31)29(30(32)35-2)23-10-4-3-5-11-23/h3-18,20,27,29H,19H2,1-2H3/t27-,29-/m0/s1
InChIKeyLNZIOEIVVIMXBR-YTMVLYRLSA-N
XLogP6.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
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CID 54311643
ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
CID 134976530
methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
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methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
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(2S)-1-(4-methylphenyl)sulfonyl-4-[(2R,5S)-1-(4-methylphenyl)sulfonyl-5-naphthalen-1-ylpyrrolidin-2-yl]-2-naphthalen-1-yl-2,3-dihydropyrrole
CID 102435342
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 9104805
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
methyl 2-(naphthalen-1-ylsulfonylamino)-2-phenylacetate
CID 3820681
5-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrobenzo[g]indole
CID 134946152
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40966975
2,2-diphenylacetic acid;4-methylbenzenesulfonic acid
CID 174514296

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate (CID 122383834) is methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate is COC(=O)[C@H](C1=CC[C@@H](c2cccc3ccccc23)N1S(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate?
The InChIKey is LNZIOEIVVIMXBR-YTMVLYRLSA-N. The full InChI is InChI=1S/C30H27NO4S/c1-21-15-17-24(18-16-21)36(33,34)31-27(26-14-8-12-22-9-6-7-13-25(22)26)19-20-28(31)29(30(32)35-2)23-10-4-3-5-11-23/h3-18,20,27,29H,19H2,1-2H3/t27-,29-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate?
methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate has a molecular weight of 497.62 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate is sourced from PubChem (CID 122383834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).