N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine

C32H39N5O2S — CID 134131296

IUPACN-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21
InChIInChI=1S/C32H39N5O2S/c38-40(39,29-10-5-2-6-11-29)37-20-16-30-31(12-7-13-32(30)37)36-24-22-34(23-25-36)21-17-33-28-14-18-35(19-15-28)26-27-8-3-1-4-9-27/h1-13,16,20,28,33H,14-15,17-19,21-26H2
InChIKeyYDYOZLWYBAEKHN-UHFFFAOYSA-N
MW557.76 g/mol
LogP4.25
Rot. Bonds9

About N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine

N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine (PubChem CID 134131296) has the molecular formula C32H39N5O2S and a molecular weight of 557.76 g/mol. Its IUPAC name is N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine
PubChem CID134131296
Molecular FormulaC32H39N5O2S
Molecular Weight557.76 g/mol
Exact Mass557.28
IUPAC NameN-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21
InChIInChI=1S/C32H39N5O2S/c38-40(39,29-10-5-2-6-11-29)37-20-16-30-31(12-7-13-32(30)37)36-24-22-34(23-25-36)21-17-33-28-14-18-35(19-15-28)26-27-8-3-1-4-9-27/h1-13,16,20,28,33H,14-15,17-19,21-26H2
InChIKeyYDYOZLWYBAEKHN-UHFFFAOYSA-N
XLogP4.25
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.76
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine?
The IUPAC name of N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine (CID 134131296) is N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine.
What is the SMILES notation for N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine?
The canonical SMILES for N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine is O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21.
What is the InChIKey of N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine?
The InChIKey is YDYOZLWYBAEKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2S/c38-40(39,29-10-5-2-6-11-29)37-20-16-30-31(12-7-13-32(30)37)36-24-22-34(23-25-36)21-17-33-28-14-18-35(19-15-28)26-27-8-3-1-4-9-27/h1-13,16,20,28,33H,14-15,17-19,21-26H2.
What are the key properties of N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine?
N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine has a molecular weight of 557.76 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpiperidin-4-amine is sourced from PubChem (CID 134131296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).