N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide

C25H34N4O3S — CID 55429765

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H34N4O3S/c1-2-19-33(31,32)29-14-6-9-24(29)25(30)26-22-10-12-23(13-11-22)28-17-15-27(16-18-28)20-21-7-4-3-5-8-21/h3-5,7-8,10-13,24H,2,6,9,14-20H2,1H3,(H,26,30)
InChIKeyDOEBSFWOZRYUPZ-UHFFFAOYSA-N
MW470.64 g/mol
LogP3.15
Rot. Bonds8

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide (PubChem CID 55429765) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
PubChem CID55429765
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H34N4O3S/c1-2-19-33(31,32)29-14-6-9-24(29)25(30)26-22-10-12-23(13-11-22)28-17-15-27(16-18-28)20-21-7-4-3-5-8-21/h3-5,7-8,10-13,24H,2,6,9,14-20H2,1H3,(H,26,30)
InChIKeyDOEBSFWOZRYUPZ-UHFFFAOYSA-N
XLogP3.15
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 78865337
N-(4-imidazol-1-ylphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 86920866
N-[4-(2-chlorophenoxy)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 55453705
(2S)-N-(4-bromophenyl)-1-propylsulfonylpiperidine-2-carboxamide
CID 51962204
N-(3,4-dimethylphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240454
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55477323
(2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
CID 35893855
methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 55880512
(2R)-N-(9-ethylcarbazol-3-yl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 35740935
1-butylsulfonyl-N-(4-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 78888807
3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119165885
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 56507308

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide (CID 55429765) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide is CCCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is DOEBSFWOZRYUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-2-19-33(31,32)29-14-6-9-24(29)25(30)26-22-10-12-23(13-11-22)28-17-15-27(16-18-28)20-21-7-4-3-5-8-21/h3-5,7-8,10-13,24H,2,6,9,14-20H2,1H3,(H,26,30).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 470.64 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 55429765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).