N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine

C33H41N5O2S — CID 134130920

IUPACN-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21
InChIInChI=1S/C33H41N5O2S/c39-41(40,30-11-5-2-6-12-30)38-22-17-31-32(13-7-14-33(31)38)37-25-23-35(24-26-37)19-8-18-34-29-15-20-36(21-16-29)27-28-9-3-1-4-10-28/h1-7,9-14,17,22,29,34H,8,15-16,18-21,23-27H2
InChIKeyOJFCLAACSLBCMO-UHFFFAOYSA-N
MW571.79 g/mol
LogP4.64
Rot. Bonds10

About N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine

N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine (PubChem CID 134130920) has the molecular formula C33H41N5O2S and a molecular weight of 571.79 g/mol. Its IUPAC name is N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine
PubChem CID134130920
Molecular FormulaC33H41N5O2S
Molecular Weight571.79 g/mol
Exact Mass571.30
IUPAC NameN-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21
InChIInChI=1S/C33H41N5O2S/c39-41(40,30-11-5-2-6-12-30)38-22-17-31-32(13-7-14-33(31)38)37-25-23-35(24-26-37)19-8-18-34-29-15-20-36(21-16-29)27-28-9-3-1-4-10-28/h1-7,9-14,17,22,29,34H,8,15-16,18-21,23-27H2
InChIKeyOJFCLAACSLBCMO-UHFFFAOYSA-N
XLogP4.64
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.79
LogP ≤ 54.64
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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Related Compounds

1-(benzenesulfonyl)-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]indole
CID 10137681
1-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)indole
CID 10108884
1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole
CID 162664825
N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 134131347
1-benzyl-N-butylpiperidin-4-amine
CID 11253643
1-(4-phenylbutyl)-N-(3-phenylpropyl)piperidin-4-amine
CID 24786198
1-benzyl-N-(4-methylpentyl)piperidin-4-amine
CID 60744361
1-benzyl-N-(2-methylsulfinylethyl)piperidin-4-amine
CID 115654108
1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
CID 67346810
1-(benzenesulfonyl)-4-benzylsulfanylindole
CID 10249146
1-(benzenesulfonyl)-4-chloroindole
CID 11716255
1-benzyl-N-(4-ethoxybutyl)piperidin-4-amine
CID 167246336

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine?
The IUPAC name of N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine (CID 134130920) is N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine.
What is the SMILES notation for N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine?
The canonical SMILES for N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine is O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21.
What is the InChIKey of N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine?
The InChIKey is OJFCLAACSLBCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O2S/c39-41(40,30-11-5-2-6-12-30)38-22-17-31-32(13-7-14-33(31)38)37-25-23-35(24-26-37)19-8-18-34-29-15-20-36(21-16-29)27-28-9-3-1-4-10-28/h1-7,9-14,17,22,29,34H,8,15-16,18-21,23-27H2.
What are the key properties of N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine?
N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine has a molecular weight of 571.79 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine is sourced from PubChem (CID 134130920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).