1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole

C21H25NO2S — CID 54671663

IUPAC1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole
SMILESCC1=CN(S(=O)(=O)c2ccccc2)CC1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25NO2S/c1-16-14-22(25(23,24)19-8-6-5-7-9-19)15-20(16)17-10-12-18(13-11-17)21(2,3)4/h5-14,20H,15H2,1-4H3
InChIKeyJMHKNQHQLZBDIC-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.68
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole

1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole (PubChem CID 54671663) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole
PubChem CID54671663
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole
SMILESCC1=CN(S(=O)(=O)c2ccccc2)CC1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25NO2S/c1-16-14-22(25(23,24)19-8-6-5-7-9-19)15-20(16)17-10-12-18(13-11-17)21(2,3)4/h5-14,20H,15H2,1-4H3
InChIKeyJMHKNQHQLZBDIC-UHFFFAOYSA-N
XLogP4.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505
3-(2-chlorophenyl)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
CID 54671581
5-(4-tert-butylphenyl)-3-(4-methylphenyl)sulfonyl-N-phenyl-1,3-thiazolidin-2-imine
CID 132515431
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 132966939
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide
CID 167345359
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92732746
2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine
CID 90585750
bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 130316907
4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192165
(3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401958

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole?
The IUPAC name of 1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole (CID 54671663) is 1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole is CC1=CN(S(=O)(=O)c2ccccc2)CC1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole?
The InChIKey is JMHKNQHQLZBDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-16-14-22(25(23,24)19-8-6-5-7-9-19)15-20(16)17-10-12-18(13-11-17)21(2,3)4/h5-14,20H,15H2,1-4H3.
What are the key properties of 1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole?
1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole has a molecular weight of 355.50 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole is sourced from PubChem (CID 54671663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).