(4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone

C21H25NO4S — CID 110411025

IUPAC(4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone
SMILESCOc1ccc(C(=O)C2CCCN2S(=O)(=O)Cc2ccccc2C)cc1C
InChIInChI=1S/C21H25NO4S/c1-15-7-4-5-8-18(15)14-27(24,25)22-12-6-9-19(22)21(23)17-10-11-20(26-3)16(2)13-17/h4-5,7-8,10-11,13,19H,6,9,12,14H2,1-3H3
InChIKeyOMILQSMPMOIWQN-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.49
Rot. Bonds6

About (4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone

(4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone (PubChem CID 110411025) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone
PubChem CID110411025
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone
SMILESCOc1ccc(C(=O)C2CCCN2S(=O)(=O)Cc2ccccc2C)cc1C
InChIInChI=1S/C21H25NO4S/c1-15-7-4-5-8-18(15)14-27(24,25)22-12-6-9-19(22)21(23)17-10-11-20(26-3)16(2)13-17/h4-5,7-8,10-11,13,19H,6,9,12,14H2,1-3H3
InChIKeyOMILQSMPMOIWQN-UHFFFAOYSA-N
XLogP3.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone?
The IUPAC name of (4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone (CID 110411025) is (4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone is COc1ccc(C(=O)C2CCCN2S(=O)(=O)Cc2ccccc2C)cc1C.
What is the InChIKey of (4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone?
The InChIKey is OMILQSMPMOIWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15-7-4-5-8-18(15)14-27(24,25)22-12-6-9-19(22)21(23)17-10-11-20(26-3)16(2)13-17/h4-5,7-8,10-11,13,19H,6,9,12,14H2,1-3H3.
What are the key properties of (4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone?
(4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone has a molecular weight of 387.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 110411025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).