1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

C22H27NO5S2 — CID 90585691

IUPAC1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO5S2/c1-17(2)30(27,28)21-12-10-18(11-13-21)15-22(24)23-14-6-7-19(23)16-29(25,26)20-8-4-3-5-9-20/h3-5,8-13,17,19H,6-7,14-16H2,1-2H3
InChIKeyWKMQCBKZDJYZBD-UHFFFAOYSA-N
MW449.59 g/mol
LogP2.88
Rot. Bonds7

About 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 90585691) has the molecular formula C22H27NO5S2 and a molecular weight of 449.59 g/mol. Its IUPAC name is 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
PubChem CID90585691
Molecular FormulaC22H27NO5S2
Molecular Weight449.59 g/mol
Exact Mass449.13
IUPAC Name1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO5S2/c1-17(2)30(27,28)21-12-10-18(11-13-21)15-22(24)23-14-6-7-19(23)16-29(25,26)20-8-4-3-5-9-20/h3-5,8-13,17,19H,6-7,14-16H2,1-2H3
InChIKeyWKMQCBKZDJYZBD-UHFFFAOYSA-N
XLogP2.88
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90585600
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one
CID 90587464
N-[[(2R)-1-phenylpyrrolidin-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 99883074
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 90585651
2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
CID 175772161
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 71805873
1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 97417120
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90585694
2-(benzenesulfonylmethyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90585786
1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90504874
(2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116006
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 90585577

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 90585691) is 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The InChIKey is WKMQCBKZDJYZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S2/c1-17(2)30(27,28)21-12-10-18(11-13-21)15-22(24)23-14-6-7-19(23)16-29(25,26)20-8-4-3-5-9-20/h3-5,8-13,17,19H,6-7,14-16H2,1-2H3.
What are the key properties of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 449.59 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 90585691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).