3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide

C26H34N4O2S — CID 118724846

IUPAC3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCN1CCN(Cc2ccccc2)CC1)NCCNc1cccc2ccccc12
InChIInChI=1S/C26H34N4O2S/c31-33(32,28-15-14-27-26-13-6-11-24-10-4-5-12-25(24)26)21-7-16-29-17-19-30(20-18-29)22-23-8-2-1-3-9-23/h1-6,8-13,27-28H,7,14-22H2
InChIKeyPPLHOCSIKGJWTP-UHFFFAOYSA-N
MW466.65 g/mol
LogP3.38
Rot. Bonds11

About 3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide

3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide (PubChem CID 118724846) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide
PubChem CID118724846
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC Name3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCN1CCN(Cc2ccccc2)CC1)NCCNc1cccc2ccccc12
InChIInChI=1S/C26H34N4O2S/c31-33(32,28-15-14-27-26-13-6-11-24-10-4-5-12-25(24)26)21-7-16-29-17-19-30(20-18-29)22-23-8-2-1-3-9-23/h1-6,8-13,27-28H,7,14-22H2
InChIKeyPPLHOCSIKGJWTP-UHFFFAOYSA-N
XLogP3.38
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide (CID 118724846) is 3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide is O=S(=O)(CCCN1CCN(Cc2ccccc2)CC1)NCCNc1cccc2ccccc12.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide?
The InChIKey is PPLHOCSIKGJWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c31-33(32,28-15-14-27-26-13-6-11-24-10-4-5-12-25(24)26)21-7-16-29-17-19-30(20-18-29)22-23-8-2-1-3-9-23/h1-6,8-13,27-28H,7,14-22H2.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide?
3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide has a molecular weight of 466.65 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 118724846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).