(3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione

C26H23N3O4S — CID 24747802

IUPAC(3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione
SMILESO=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C26H23N3O4S/c30-25-22(15-18-9-3-1-4-10-18)27-26(31)23(28-25)16-19-17-29(24-14-8-7-13-21(19)24)34(32,33)20-11-5-2-6-12-20/h1-14,17,22-23H,15-16H2,(H,27,31)(H,28,30)/t22-,23+/m1/s1
InChIKeyFOEWJZLTVMKTMB-PKTZIBPZSA-N
MW473.55 g/mol
LogP2.65
Rot. Bonds6

About (3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione

(3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione (PubChem CID 24747802) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is (3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione
PubChem CID24747802
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name(3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione
SMILESO=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C26H23N3O4S/c30-25-22(15-18-9-3-1-4-10-18)27-26(31)23(28-25)16-19-17-29(24-14-8-7-13-21(19)24)34(32,33)20-11-5-2-6-12-20/h1-14,17,22-23H,15-16H2,(H,27,31)(H,28,30)/t22-,23+/m1/s1
InChIKeyFOEWJZLTVMKTMB-PKTZIBPZSA-N
XLogP2.65
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione?
The IUPAC name of (3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione (CID 24747802) is (3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione?
The canonical SMILES for (3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione is O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of (3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione?
The InChIKey is FOEWJZLTVMKTMB-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H23N3O4S/c30-25-22(15-18-9-3-1-4-10-18)27-26(31)23(28-25)16-19-17-29(24-14-8-7-13-21(19)24)34(32,33)20-11-5-2-6-12-20/h1-14,17,22-23H,15-16H2,(H,27,31)(H,28,30)/t22-,23+/m1/s1.
What are the key properties of (3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione?
(3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione has a molecular weight of 473.55 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-[[1-(benzenesulfonyl)indol-3-yl]methyl]-6-benzylpiperazine-2,5-dione is sourced from PubChem (CID 24747802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).