[(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone

C30H27NO3S — CID 25135490

IUPAC[(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone
SMILESCC[C@@H]1C=C(C(=O)c2ccccc2)[C@H](c2cccc3ccccc23)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H27NO3S/c1-3-24-20-28(30(32)23-11-5-4-6-12-23)29(27-15-9-13-22-10-7-8-14-26(22)27)31(24)35(33,34)25-18-16-21(2)17-19-25/h4-20,24,29H,3H2,1-2H3/t24-,29+/m1/s1
InChIKeyCEUQTOGBAJVSNL-GIGWZHCTSA-N
MW481.62 g/mol
LogP6.48
Rot. Bonds6

About [(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone

[(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone (PubChem CID 25135490) has the molecular formula C30H27NO3S and a molecular weight of 481.62 g/mol. Its IUPAC name is [(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone
PubChem CID25135490
Molecular FormulaC30H27NO3S
Molecular Weight481.62 g/mol
Exact Mass481.17
IUPAC Name[(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone
SMILESCC[C@@H]1C=C(C(=O)c2ccccc2)[C@H](c2cccc3ccccc23)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H27NO3S/c1-3-24-20-28(30(32)23-11-5-4-6-12-23)29(27-15-9-13-22-10-7-8-14-26(22)27)31(24)35(33,34)25-18-16-21(2)17-19-25/h4-20,24,29H,3H2,1-2H3/t24-,29+/m1/s1
InChIKeyCEUQTOGBAJVSNL-GIGWZHCTSA-N
XLogP6.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone
CID 42627927
N-(naphthalen-1-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]-4-(3-sulfanylidenedithiol-4-yl)benzamide
CID 168279491
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CID 11560493
1-[4-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-ethanone
CID 863776
N-[2-(4-sulfamoylphenyl)ethyl]naphthalene-1-carboxamide
CID 2608487
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3-(4-methylsulfonylphenyl)-N-(1-naphthylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone?
The IUPAC name of [(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone (CID 25135490) is [(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone.
What is the SMILES notation for [(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone?
The canonical SMILES for [(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone is CC[C@@H]1C=C(C(=O)c2ccccc2)[C@H](c2cccc3ccccc23)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone?
The InChIKey is CEUQTOGBAJVSNL-GIGWZHCTSA-N. The full InChI is InChI=1S/C30H27NO3S/c1-3-24-20-28(30(32)23-11-5-4-6-12-23)29(27-15-9-13-22-10-7-8-14-26(22)27)31(24)35(33,34)25-18-16-21(2)17-19-25/h4-20,24,29H,3H2,1-2H3/t24-,29+/m1/s1.
What are the key properties of [(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone?
[(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone has a molecular weight of 481.62 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone is sourced from PubChem (CID 25135490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).