(2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate

C18H21NO4S2 — CID 78845702

IUPAC(2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Oc2cccc(C)c2C)s1
InChIInChI=1S/C18H21NO4S2/c1-12-6-4-8-16(14(12)3)23-18(20)15-7-5-11-19(15)25(21,22)17-10-9-13(2)24-17/h4,6,8-10,15H,5,7,11H2,1-3H3
InChIKeyQDCBSOINMIADDR-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.43
Rot. Bonds4

About (2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate

(2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 78845702) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
PubChem CID78845702
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Name(2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Oc2cccc(C)c2C)s1
InChIInChI=1S/C18H21NO4S2/c1-12-6-4-8-16(14(12)3)23-18(20)15-7-5-11-19(15)25(21,22)17-10-9-13(2)24-17/h4,6,8-10,15H,5,7,11H2,1-3H3
InChIKeyQDCBSOINMIADDR-UHFFFAOYSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 42943806
(4-aminopiperidin-1-yl)-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119375688
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 119647161
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167253
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carbonitrile
CID 49062573
(2S)-N-[(3-methylphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 33283433
methyl 4-(5-methylthiophen-2-yl)sulfonylmorpholine-3-carboxylate
CID 115672123
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 120655530
3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 132970865
methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 43049681
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 60599558
N-[3-(cyclopropylmethoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 60590497

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate (CID 78845702) is (2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Oc2cccc(C)c2C)s1.
What is the InChIKey of (2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is QDCBSOINMIADDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-12-6-4-8-16(14(12)3)23-18(20)15-7-5-11-19(15)25(21,22)17-10-9-13(2)24-17/h4,6,8-10,15H,5,7,11H2,1-3H3.
What are the key properties of (2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
(2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 78845702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).