(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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Related Compounds

(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
CID 110601798
2-cyclopropyl-1-[(2-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871847
1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 110410975
1-[4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110661755
N-tert-butyl-2-(4-methoxy-3-methylbenzoyl)pyrrolidine-1-carboxamide
CID 110661764
1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110607731
1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110410411
(4-methoxy-3-methylphenyl)-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]methanone
CID 110661749
(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641443
4-[(2-methylphenyl)methylsulfonyl]morpholine-3-carboxamide
CID 136520750
[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone
CID 110601796
4-[(2-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314594

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).