tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate

C24H29N3O4S — CID 59513526

IUPACtert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H29N3O4S/c1-24(2,3)31-23(28)26-16-14-25(15-17-26)18-19-8-7-11-22-21(19)12-13-27(22)32(29,30)20-9-5-4-6-10-20/h4-13H,14-18H2,1-3H3
InChIKeyVIZXCRJXRIDVFO-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 59513526) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID59513526
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Nametert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H29N3O4S/c1-24(2,3)31-23(28)26-16-14-25(15-17-26)18-19-8-7-11-22-21(19)12-13-27(22)32(29,30)20-9-5-4-6-10-20/h4-13H,14-18H2,1-3H3
InChIKeyVIZXCRJXRIDVFO-UHFFFAOYSA-N
XLogP3.93
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzenesulfonylgramine antagonist, 8
CID 11723168
4-(4-Methyl-1-piperazinyl)-1-(phenylsulfonyl)-1H-indole
CID 10108884
N,N-Dimethyl-3-(phenylsulfonyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine
CID 11772625
1-(4-Fluorobenzenesulfonyl)-3-(4-methylpiperazin-1-yl)-1h-indole
CID 23624297
1H-Indole, 1-[[4-(1-methylethyl)phenyl]sulfonyl]-3-(4-methyl-1-piperazinyl)-
CID 23653135
5HT6-ligand-1
CID 24965679
tert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]-1H-indole-1-carboxylate
CID 25190795
N,N-dimethyl-2-(1-tosyl-1H-indol-3-yl)ethanamine
CID 44438719
5-[1-(Benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one
CID 155531183
5-[1-(Benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
CID 155533590
2-(1-Benzenesulfonyl-1H-indol-4-yl)-ethylamine
CID 9817810
[2-(1-Benzenesulfonyl-1H-indol-4-yl)-ethyl]-dimethyl-amine
CID 9862256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate (CID 59513526) is tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is VIZXCRJXRIDVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-24(2,3)31-23(28)26-16-14-25(15-17-26)18-19-8-7-11-22-21(19)12-13-27(22)32(29,30)20-9-5-4-6-10-20/h4-13H,14-18H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59513526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).