4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide

C21H29N3O4S — CID 42635029

IUPAC4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C21H29N3O4S/c1-27-19-7-9-21(10-8-19)29(25,26)22-11-4-12-23-13-15-24(16-14-23)18-5-3-6-20(17-18)28-2/h3,5-10,17,22H,4,11-16H2,1-2H3
InChIKeyDKTSQWLFHCOXNJ-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.19
Rot. Bonds9

About 4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide

4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide (PubChem CID 42635029) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
PubChem CID42635029
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C21H29N3O4S/c1-27-19-7-9-21(10-8-19)29(25,26)22-11-4-12-23-13-15-24(16-14-23)18-5-3-6-20(17-18)28-2/h3,5-10,17,22H,4,11-16H2,1-2H3
InChIKeyDKTSQWLFHCOXNJ-UHFFFAOYSA-N
XLogP2.19
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide (CID 42635029) is 4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(OC)c3)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide?
The InChIKey is DKTSQWLFHCOXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-27-19-7-9-21(10-8-19)29(25,26)22-11-4-12-23-13-15-24(16-14-23)18-5-3-6-20(17-18)28-2/h3,5-10,17,22H,4,11-16H2,1-2H3.
What are the key properties of 4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide?
4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide has a molecular weight of 419.55 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 42635029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).