4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide

C25H42N4O5S — CID 143045316

IUPAC4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCc1ccc(N2CCN(S(=O)(=O)C3(C(N)=O)CCN(CCCOC)CC3)CC2)cc1
InChIInChI=1S/C25H42N4O5S/c1-3-34-21-4-6-22-7-9-23(10-8-22)28-16-18-29(19-17-28)35(31,32)25(24(26)30)11-14-27(15-12-25)13-5-20-33-2/h7-10H,3-6,11-21H2,1-2H3,(H2,26,30)
InChIKeyPRRGTQXCADJVAO-UHFFFAOYSA-N
MW510.70 g/mol
LogP1.46
Rot. Bonds13

About 4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide

4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide (PubChem CID 143045316) has the molecular formula C25H42N4O5S and a molecular weight of 510.70 g/mol. Its IUPAC name is 4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide
PubChem CID143045316
Molecular FormulaC25H42N4O5S
Molecular Weight510.70 g/mol
Exact Mass510.29
IUPAC Name4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCc1ccc(N2CCN(S(=O)(=O)C3(C(N)=O)CCN(CCCOC)CC3)CC2)cc1
InChIInChI=1S/C25H42N4O5S/c1-3-34-21-4-6-22-7-9-23(10-8-22)28-16-18-29(19-17-28)35(31,32)25(24(26)30)11-14-27(15-12-25)13-5-20-33-2/h7-10H,3-6,11-21H2,1-2H3,(H2,26,30)
InChIKeyPRRGTQXCADJVAO-UHFFFAOYSA-N
XLogP1.46
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide (CID 143045316) is 4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide is CCOCCCc1ccc(N2CCN(S(=O)(=O)C3(C(N)=O)CCN(CCCOC)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide?
The InChIKey is PRRGTQXCADJVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O5S/c1-3-34-21-4-6-22-7-9-23(10-8-22)28-16-18-29(19-17-28)35(31,32)25(24(26)30)11-14-27(15-12-25)13-5-20-33-2/h7-10H,3-6,11-21H2,1-2H3,(H2,26,30).
What are the key properties of 4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide?
4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide has a molecular weight of 510.70 g/mol, XLogP of 1.46, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 143045316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).