N-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride

C34H44ClN5O2S — CID 134130034

IUPACN-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21
InChIInChI=1S/C34H43N5O2S.ClH/c40-42(41,31-12-5-2-6-13-31)39-23-18-32-33(14-9-15-34(32)39)38-26-24-36(25-27-38)20-8-7-19-35-30-16-21-37(22-17-30)28-29-10-3-1-4-11-29;/h1-6,9-15,18,23,30,35H,7-8,16-17,19-22,24-28H2;1H
InChIKeyXMYWZBKWWRUGHX-UHFFFAOYSA-N
MW622.28 g/mol
LogP5.46
Rot. Bonds11

About N-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride

N-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride (PubChem CID 134130034) has the molecular formula C34H44ClN5O2S and a molecular weight of 622.28 g/mol. Its IUPAC name is N-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride
PubChem CID134130034
Molecular FormulaC34H44ClN5O2S
Molecular Weight622.28 g/mol
Exact Mass621.29
IUPAC NameN-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21
InChIInChI=1S/C34H43N5O2S.ClH/c40-42(41,31-12-5-2-6-13-31)39-23-18-32-33(14-9-15-34(32)39)38-26-24-36(25-27-38)20-8-7-19-35-30-16-21-37(22-17-30)28-29-10-3-1-4-11-29;/h1-6,9-15,18,23,30,35H,7-8,16-17,19-22,24-28H2;1H
InChIKeyXMYWZBKWWRUGHX-UHFFFAOYSA-N
XLogP5.46
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.28
LogP ≤ 55.46
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 N-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride?
The IUPAC name of N-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride (CID 134130034) is N-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for N-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride?
The canonical SMILES for N-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride is Cl.O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21.
What is the InChIKey of N-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride?
The InChIKey is XMYWZBKWWRUGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O2S.ClH/c40-42(41,31-12-5-2-6-13-31)39-23-18-32-33(14-9-15-34(32)39)38-26-24-36(25-27-38)20-8-7-19-35-30-16-21-37(22-17-30)28-29-10-3-1-4-11-29;/h1-6,9-15,18,23,30,35H,7-8,16-17,19-22,24-28H2;1H.
What are the key properties of N-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride?
N-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride has a molecular weight of 622.28 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1-benzylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 134130034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).