1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole

C31H37N3O4S — CID 71151756

IUPAC1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole
SMILESCC(C)Oc1ccccc1OCCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C31H37N3O4S/c1-25(2)38-31-16-7-6-15-30(31)37-24-9-8-18-32-20-22-33(23-21-32)28-13-10-14-29-27(28)17-19-34(29)39(35,36)26-11-4-3-5-12-26/h3-7,10-17,19,25H,8-9,18,20-24H2,1-2H3
InChIKeyATBHOQNWZSXLBZ-UHFFFAOYSA-N
MW547.72 g/mol
LogP5.65
Rot. Bonds11

About 1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole

1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole (PubChem CID 71151756) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole
PubChem CID71151756
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Name1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole
SMILESCC(C)Oc1ccccc1OCCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C31H37N3O4S/c1-25(2)38-31-16-7-6-15-30(31)37-24-9-8-18-32-20-22-33(23-21-32)28-13-10-14-29-27(28)17-19-34(29)39(35,36)26-11-4-3-5-12-26/h3-7,10-17,19,25H,8-9,18,20-24H2,1-2H3
InChIKeyATBHOQNWZSXLBZ-UHFFFAOYSA-N
XLogP5.65
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 55.65
H-Bond Donors ≤ 50
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 1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole (CID 71151756) is 1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole is CC(C)Oc1ccccc1OCCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole?
The InChIKey is ATBHOQNWZSXLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-25(2)38-31-16-7-6-15-30(31)37-24-9-8-18-32-20-22-33(23-21-32)28-13-10-14-29-27(28)17-19-34(29)39(35,36)26-11-4-3-5-12-26/h3-7,10-17,19,25H,8-9,18,20-24H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole?
1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole has a molecular weight of 547.72 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[4-[4-(2-propan-2-yloxyphenoxy)butyl]piperazin-1-yl]indole is sourced from PubChem (CID 71151756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).