N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C26H34N4O4S — CID 16881129

IUPACN-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(Cc4ccccc4)CC3)CC2=O)cc1C
InChIInChI=1S/C26H34N4O4S/c1-20-8-9-24(16-21(20)2)30-19-23(17-25(30)31)26(32)27-10-15-35(33,34)29-13-11-28(12-14-29)18-22-6-4-3-5-7-22/h3-9,16,23H,10-15,17-19H2,1-2H3,(H,27,32)
InChIKeyCBDCWQQKZPPLEC-UHFFFAOYSA-N
MW498.65 g/mol
LogP1.92
Rot. Bonds8

About N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 16881129) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID16881129
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(Cc4ccccc4)CC3)CC2=O)cc1C
InChIInChI=1S/C26H34N4O4S/c1-20-8-9-24(16-21(20)2)30-19-23(17-25(30)31)26(32)27-10-15-35(33,34)29-13-11-28(12-14-29)18-22-6-4-3-5-7-22/h3-9,16,23H,10-15,17-19H2,1-2H3,(H,27,32)
InChIKeyCBDCWQQKZPPLEC-UHFFFAOYSA-N
XLogP1.92
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(4-methoxyphenyl)-5-oxo-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]pyrrolidine-3-carboxamide
CID 40775783
1-(3-hydroxyphenyl)-5-oxo-N-(2-pyrrolidin-1-ylsulfonylethyl)pyrrolidine-3-carboxamide
CID 74235590
1-(3,4-dimethylphenyl)-N-(2-hydroxy-3-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 56765286
(3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 97038590
(3S)-1-(3,4-dimethylphenyl)-N-[(3R)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 97038592
(3R)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40775758
(3S)-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39037161
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40977070
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41234149
1-(3,4-dimethylphenyl)-N-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113186129
(3R)-N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393635
1-(3-fluorophenyl)-N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylethyl]-5-oxopyrrolidine-3-carboxamide
CID 44961318

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 16881129) is N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(Cc4ccccc4)CC3)CC2=O)cc1C.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CBDCWQQKZPPLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-20-8-9-24(16-21(20)2)30-19-23(17-25(30)31)26(32)27-10-15-35(33,34)29-13-11-28(12-14-29)18-22-6-4-3-5-7-22/h3-9,16,23H,10-15,17-19H2,1-2H3,(H,27,32).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 16881129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).