(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

C21H26N2O4S — CID 2626484

IUPAC(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCc1ccc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16-6-8-17(9-7-16)15-27-21(24)19-14-18(28(25,26)22(2)3)10-11-20(19)23-12-4-5-13-23/h6-11,14H,4-5,12-13,15H2,1-3H3
InChIKeyCTAQXGIYADLSSD-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.20
Rot. Bonds6

About (4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 2626484) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
PubChem CID2626484
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCc1ccc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16-6-8-17(9-7-16)15-27-21(24)19-14-18(28(25,26)22(2)3)10-11-20(19)23-12-4-5-13-23/h6-11,14H,4-5,12-13,15H2,1-3H3
InChIKeyCTAQXGIYADLSSD-UHFFFAOYSA-N
XLogP3.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
(3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 55634329
(3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 31878076
(1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 43027316
(4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 27352639
(4-oxo-3H-quinazolin-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 135901470
(4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 16573126
5-(dimethylsulfamoyl)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 29198666
5-(dimethylsulfamoyl)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 51149690
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
5-(dimethylsulfamoyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-piperidin-1-ylbenzamide
CID 55364063
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 2639860

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of (4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (CID 2626484) is (4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for (4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is Cc1ccc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The InChIKey is CTAQXGIYADLSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-6-8-17(9-7-16)15-27-21(24)19-14-18(28(25,26)22(2)3)10-11-20(19)23-12-4-5-13-23/h6-11,14H,4-5,12-13,15H2,1-3H3.
What are the key properties of (4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 402.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 2626484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).