N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C25H31N3O5S — CID 4831483

IUPACN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C25H31N3O5S/c1-18-6-8-19(9-7-18)16-27-17-20(14-24(27)29)25(30)26-21-10-11-22(33-2)23(15-21)34(31,32)28-12-4-3-5-13-28/h6-11,15,20H,3-5,12-14,16-17H2,1-2H3,(H,26,30)
InChIKeyCGVMFRNMQGWPOG-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.17
Rot. Bonds7

About N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 4831483) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID4831483
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C25H31N3O5S/c1-18-6-8-19(9-7-18)16-27-17-20(14-24(27)29)25(30)26-21-10-11-22(33-2)23(15-21)34(31,32)28-12-4-3-5-13-28/h6-11,15,20H,3-5,12-14,16-17H2,1-2H3,(H,26,30)
InChIKeyCGVMFRNMQGWPOG-UHFFFAOYSA-N
XLogP3.17
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 4831483) is N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CGVMFRNMQGWPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-18-6-8-19(9-7-18)16-27-17-20(14-24(27)29)25(30)26-21-10-11-22(33-2)23(15-21)34(31,32)28-12-4-3-5-13-28/h6-11,15,20H,3-5,12-14,16-17H2,1-2H3,(H,26,30).
What are the key properties of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 4831483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).