5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate

C21H27NO4S2 — CID 168813872

IUPAC5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCC2CCN(C(=O)c3cccs3)C2)cc1
InChIInChI=1S/C21H27NO4S2/c1-17-8-10-19(11-9-17)28(24,25)26-14-4-2-3-6-18-12-13-22(16-18)21(23)20-7-5-15-27-20/h5,7-11,15,18H,2-4,6,12-14,16H2,1H3
InChIKeyRSQAFYFMUAGEFJ-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.48
Rot. Bonds9

About 5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate

5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate (PubChem CID 168813872) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate
PubChem CID168813872
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC Name5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCC2CCN(C(=O)c3cccs3)C2)cc1
InChIInChI=1S/C21H27NO4S2/c1-17-8-10-19(11-9-17)28(24,25)26-14-4-2-3-6-18-12-13-22(16-18)21(23)20-7-5-15-27-20/h5,7-11,15,18H,2-4,6,12-14,16H2,1H3
InChIKeyRSQAFYFMUAGEFJ-UHFFFAOYSA-N
XLogP4.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(2-chloroethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 114801038
[3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 114801408
[3-(methylaminomethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 63263775
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
[4-(2-hydroxyethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 121200642
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 18119295
ethyl 2-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetate
CID 10588916
[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 90591694
[4-(aminomethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 28706738
1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine
CID 168813732

Frequently Asked Questions

What is the IUPAC name of 5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate?
The IUPAC name of 5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate (CID 168813872) is 5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCC2CCN(C(=O)c3cccs3)C2)cc1.
What is the InChIKey of 5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate?
The InChIKey is RSQAFYFMUAGEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-17-8-10-19(11-9-17)28(24,25)26-14-4-2-3-6-18-12-13-22(16-18)21(23)20-7-5-15-27-20/h5,7-11,15,18H,2-4,6,12-14,16H2,1H3.
What are the key properties of 5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate?
5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate has a molecular weight of 421.58 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 168813872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).