(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone

C30H29NO5S2 — CID 18618295

IUPAC(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(CSC2CC(C(=O)c3ccc(OC)cc3)N(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C30H29NO5S2/c1-35-25-12-7-21(8-13-25)20-37-27-18-29(30(32)23-9-14-26(36-2)15-10-23)31(19-27)38(33,34)28-16-11-22-5-3-4-6-24(22)17-28/h3-17,27,29H,18-20H2,1-2H3
InChIKeyPCBAQVZYZMAPHE-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.80
Rot. Bonds9

About (4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone

(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone (PubChem CID 18618295) has the molecular formula C30H29NO5S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
PubChem CID18618295
Molecular FormulaC30H29NO5S2
Molecular Weight547.70 g/mol
Exact Mass547.15
IUPAC Name(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(CSC2CC(C(=O)c3ccc(OC)cc3)N(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C30H29NO5S2/c1-35-25-12-7-21(8-13-25)20-37-27-18-29(30(32)23-9-14-26(36-2)15-10-23)31(19-27)38(33,34)28-16-11-22-5-3-4-6-24(22)17-28/h3-17,27,29H,18-20H2,1-2H3
InChIKeyPCBAQVZYZMAPHE-UHFFFAOYSA-N
XLogP5.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 70000590
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid
CID 86584809
S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate
CID 141072281
benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate
CID 70001499
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate
CID 141046954
tert-butyl (4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 70002765
4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid
CID 18618293
3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine
CID 69432370
6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 69429564

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone (CID 18618295) is (4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone is COc1ccc(CSC2CC(C(=O)c3ccc(OC)cc3)N(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone?
The InChIKey is PCBAQVZYZMAPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO5S2/c1-35-25-12-7-21(8-13-25)20-37-27-18-29(30(32)23-9-14-26(36-2)15-10-23)31(19-27)38(33,34)28-16-11-22-5-3-4-6-24(22)17-28/h3-17,27,29H,18-20H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone?
(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone has a molecular weight of 547.70 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 18618295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).