(2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone

C20H23NO4S — CID 126807281

IUPAC(2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone
SMILESCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC1Cc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-25-19-11-10-17(26(2,23)24)14-18(19)20(22)21-12-6-9-16(21)13-15-7-4-3-5-8-15/h3-5,7-8,10-11,14,16H,6,9,12-13H2,1-2H3
InChIKeyZHFDUKGOHUXOAN-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.95
Rot. Bonds5

About (2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone

(2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone (PubChem CID 126807281) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone
PubChem CID126807281
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone
SMILESCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC1Cc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-25-19-11-10-17(26(2,23)24)14-18(19)20(22)21-12-6-9-16(21)13-15-7-4-3-5-8-15/h3-5,7-8,10-11,14,16H,6,9,12-13H2,1-2H3
InChIKeyZHFDUKGOHUXOAN-UHFFFAOYSA-N
XLogP2.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 25375184
1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 51337904
(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 59030460
[2-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 43421310
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 20623537
(2-methoxyphenyl)-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 59949488
3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid
CID 125118075
[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 32825320
methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate
CID 134050453
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107215310

Frequently Asked Questions

What is the IUPAC name of (2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone?
The IUPAC name of (2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone (CID 126807281) is (2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone.
What is the SMILES notation for (2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone?
The canonical SMILES for (2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone is COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC1Cc1ccccc1.
What is the InChIKey of (2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone?
The InChIKey is ZHFDUKGOHUXOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-25-19-11-10-17(26(2,23)24)14-18(19)20(22)21-12-6-9-16(21)13-15-7-4-3-5-8-15/h3-5,7-8,10-11,14,16H,6,9,12-13H2,1-2H3.
What are the key properties of (2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone?
(2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone has a molecular weight of 373.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone is sourced from PubChem (CID 126807281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).