1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide

C21H31N3O4S — CID 24819910

IUPAC1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1C
InChIInChI=1S/C21H31N3O4S/c1-16-6-7-19(15-17(16)2)29(27,28)24-13-8-18(9-14-24)21(26)22-10-4-12-23-11-3-5-20(23)25/h6-7,15,18H,3-5,8-14H2,1-2H3,(H,22,26)
InChIKeyVHFADBWRDPOYJF-UHFFFAOYSA-N
MW421.56 g/mol
LogP1.83
Rot. Bonds7

About 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide

1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 24819910) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID24819910
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1C
InChIInChI=1S/C21H31N3O4S/c1-16-6-7-19(15-17(16)2)29(27,28)24-13-8-18(9-14-24)21(26)22-10-4-12-23-11-3-5-20(23)25/h6-7,15,18H,3-5,8-14H2,1-2H3,(H,22,26)
InChIKeyVHFADBWRDPOYJF-UHFFFAOYSA-N
XLogP1.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-((2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl)-2-propylpentanamide
CID 23653514
2-propyl-N-(5-sulfamoyl-2,3-dihydro-1H-inden-2-yl)pentanamide
CID 11537386
N-cycloheptyl-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 2435085
1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
CID 2450240
N-ethyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 2971751
N-ethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3161026
2-Propyl-pentanoic acid [2-(4-sulfamoyl-phenyl)-ethyl]-amide
CID 11099458
2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 889524
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-propylbenzenesulfonamide
CID 653436
N-isopropyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 978022
N-tert-butyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 1007879
4-(3-oxo-3-piperidin-1-ylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 1090373

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide (CID 24819910) is 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is VHFADBWRDPOYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-16-6-7-19(15-17(16)2)29(27,28)24-13-8-18(9-14-24)21(26)22-10-4-12-23-11-3-5-20(23)25/h6-7,15,18H,3-5,8-14H2,1-2H3,(H,22,26).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 24819910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).