1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide

C30H34N4O5S — CID 17152230

IUPAC1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)C3CC(=O)N(c4ccc(C)cc4C)C3)cc2)CC1
InChIInChI=1S/C30H34N4O5S/c1-21-8-13-26(22(2)18-21)34-20-23(19-29(34)35)30(36)31-24-9-11-25(12-10-24)40(37,38)33-16-14-32(15-17-33)27-6-4-5-7-28(27)39-3/h4-13,18,23H,14-17,19-20H2,1-3H3,(H,31,36)
InChIKeyYUWUSSNSZWHODS-UHFFFAOYSA-N
MW562.69 g/mol
LogP3.81
Rot. Bonds7

About 1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide

1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 17152230) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID17152230
Molecular FormulaC30H34N4O5S
Molecular Weight562.69 g/mol
Exact Mass562.22
IUPAC Name1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)C3CC(=O)N(c4ccc(C)cc4C)C3)cc2)CC1
InChIInChI=1S/C30H34N4O5S/c1-21-8-13-26(22(2)18-21)34-20-23(19-29(34)35)30(36)31-24-9-11-25(12-10-24)40(37,38)33-16-14-32(15-17-33)27-6-4-5-7-28(27)39-3/h4-13,18,23H,14-17,19-20H2,1-3H3,(H,31,36)
InChIKeyYUWUSSNSZWHODS-UHFFFAOYSA-N
XLogP3.81
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-ethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17120527
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 2118403
(3R)-1-(2-methoxy-5-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41025725
1-(2,4-dimethylphenyl)-5-oxo-N-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 17152088
(3S)-1-(2,4-dimethylphenyl)-N-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056213
1-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3160137
(3S)-1-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220441
(3R)-1-(2-methoxy-5-methylphenyl)-5-oxo-N-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 41025656
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 47014293
1-(2,4-dimethylphenyl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17152171
(3S)-N-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26915395
1-(2,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113186070

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide (CID 17152230) is 1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide is COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)C3CC(=O)N(c4ccc(C)cc4C)C3)cc2)CC1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YUWUSSNSZWHODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-21-8-13-26(22(2)18-21)34-20-23(19-29(34)35)30(36)31-24-9-11-25(12-10-24)40(37,38)33-16-14-32(15-17-33)27-6-4-5-7-28(27)39-3/h4-13,18,23H,14-17,19-20H2,1-3H3,(H,31,36).
What are the key properties of 1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 562.69 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17152230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).