tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate

C21H31NO4S — CID 46703980

IUPACtert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCCCC[C@H]1C(C(=O)OC(C)(C)C)=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H31NO4S/c1-6-7-8-9-19-18(20(23)26-21(3,4)5)14-15-22(19)27(24,25)17-12-10-16(2)11-13-17/h10-14,19H,6-9,15H2,1-5H3/t19-/m0/s1
InChIKeyRCOHAAWEUXCJQS-IBGZPJMESA-N
MW393.55 g/mol
LogP4.22
Rot. Bonds7

About tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate

tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 46703980) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID46703980
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Nametert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCCCC[C@H]1C(C(=O)OC(C)(C)C)=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H31NO4S/c1-6-7-8-9-19-18(20(23)26-21(3,4)5)14-15-22(19)27(24,25)17-12-10-16(2)11-13-17/h10-14,19H,6-9,15H2,1-5H3/t19-/m0/s1
InChIKeyRCOHAAWEUXCJQS-IBGZPJMESA-N
XLogP4.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.22
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

ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610137
ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610162
ethyl (2S,6S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359091
Ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359096
Ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359105
Ethyl 2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359106
Ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359111
Ethyl 1-(benzenesulfonyl)-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359115
Ethyl 2-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359121
Ethyl 2-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359146
Ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359176
Ethyl 1-(2-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359179

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate (CID 46703980) is tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate is CCCCC[C@H]1C(C(=O)OC(C)(C)C)=CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is RCOHAAWEUXCJQS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31NO4S/c1-6-7-8-9-19-18(20(23)26-21(3,4)5)14-15-22(19)27(24,25)17-12-10-16(2)11-13-17/h10-14,19H,6-9,15H2,1-5H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate?
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 393.55 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 46703980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).