tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate

C26H33N3O6S2 — CID 24946650

IUPACtert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCc1cccc2c1c(S(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H33N3O6S2/c1-5-19-10-9-13-22-24(19)23(18-29(22)37(33,34)21-11-7-6-8-12-21)36(31,32)27-20-14-16-28(17-15-20)25(30)35-26(2,3)4/h6-13,18,20,27H,5,14-17H2,1-4H3
InChIKeyJXVAQAGJAVUGTO-UHFFFAOYSA-N
MW547.70 g/mol
LogP4.12
Rot. Bonds6

About tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 24946650) has the molecular formula C26H33N3O6S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate
PubChem CID24946650
Molecular FormulaC26H33N3O6S2
Molecular Weight547.70 g/mol
Exact Mass547.18
IUPAC Nametert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCc1cccc2c1c(S(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H33N3O6S2/c1-5-19-10-9-13-22-24(19)23(18-29(22)37(33,34)21-11-7-6-8-12-21)36(31,32)27-20-14-16-28(17-15-20)25(30)35-26(2,3)4/h6-13,18,20,27H,5,14-17H2,1-4H3
InChIKeyJXVAQAGJAVUGTO-UHFFFAOYSA-N
XLogP4.12
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate (CID 24946650) is tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate is CCc1cccc2c1c(S(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is JXVAQAGJAVUGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6S2/c1-5-19-10-9-13-22-24(19)23(18-29(22)37(33,34)21-11-7-6-8-12-21)36(31,32)27-20-14-16-28(17-15-20)25(30)35-26(2,3)4/h6-13,18,20,27H,5,14-17H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 24946650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).