[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone

C22H27NO4S — CID 90585646

IUPAC[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO4S/c1-2-3-16-27-20-13-11-18(12-14-20)22(24)23-15-7-8-19(23)17-28(25,26)21-9-5-4-6-10-21/h4-6,9-14,19H,2-3,7-8,15-17H2,1H3
InChIKeyQRXKATVEKNKPMQ-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.94
Rot. Bonds8

About [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone

[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone (PubChem CID 90585646) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
PubChem CID90585646
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO4S/c1-2-3-16-27-20-13-11-18(12-14-20)22(24)23-15-7-8-19(23)17-28(25,26)21-9-5-4-6-10-21/h4-6,9-14,19H,2-3,7-8,15-17H2,1H3
InChIKeyQRXKATVEKNKPMQ-UHFFFAOYSA-N
XLogP3.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 90585651
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 71805873
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90585694
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 90585652
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90585697
1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 97417120
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 90585599
[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone?
The IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone (CID 90585646) is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone.
What is the SMILES notation for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone?
The canonical SMILES for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone is CCCCOc1ccc(C(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone?
The InChIKey is QRXKATVEKNKPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-2-3-16-27-20-13-11-18(12-14-20)22(24)23-15-7-8-19(23)17-28(25,26)21-9-5-4-6-10-21/h4-6,9-14,19H,2-3,7-8,15-17H2,1H3.
What are the key properties of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone?
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone has a molecular weight of 401.53 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone is sourced from PubChem (CID 90585646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).