2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide

C29H32N4O4S — CID 71151757

IUPAC2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide
SMILESNC(=O)c1ccccc1OCCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C29H32N4O4S/c30-29(34)25-11-4-5-14-28(25)37-22-7-6-16-31-18-20-32(21-19-31)26-12-8-13-27-24(26)15-17-33(27)38(35,36)23-9-2-1-3-10-23/h1-5,8-15,17H,6-7,16,18-22H2,(H2,30,34)
InChIKeyUQFXXDIPHBBVJR-UHFFFAOYSA-N
MW532.67 g/mol
LogP3.96
Rot. Bonds10

About 2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide

2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide (PubChem CID 71151757) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide.

Molecular Properties

Compound Name2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide
PubChem CID71151757
Molecular FormulaC29H32N4O4S
Molecular Weight532.67 g/mol
Exact Mass532.21
IUPAC Name2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide
SMILESNC(=O)c1ccccc1OCCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C29H32N4O4S/c30-29(34)25-11-4-5-14-28(25)37-22-7-6-16-31-18-20-32(21-19-31)26-12-8-13-27-24(26)15-17-33(27)38(35,36)23-9-2-1-3-10-23/h1-5,8-15,17H,6-7,16,18-22H2,(H2,30,34)
InChIKeyUQFXXDIPHBBVJR-UHFFFAOYSA-N
XLogP3.96
TPSA97.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide?
The IUPAC name of 2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide (CID 71151757) is 2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide.
What is the SMILES notation for 2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide?
The canonical SMILES for 2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide is NC(=O)c1ccccc1OCCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide?
The InChIKey is UQFXXDIPHBBVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c30-29(34)25-11-4-5-14-28(25)37-22-7-6-16-31-18-20-32(21-19-31)26-12-8-13-27-24(26)15-17-33(27)38(35,36)23-9-2-1-3-10-23/h1-5,8-15,17H,6-7,16,18-22H2,(H2,30,34).
What are the key properties of 2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide?
2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide has a molecular weight of 532.67 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butoxy]benzamide is sourced from PubChem (CID 71151757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).