tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate

C23H34N4O4S — CID 156840065

IUPACtert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate
SMILES[H]N=S(=O)(/C=C/C(C)(C)NC(=O)OC(C)(C)C)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H34N4O4S/c1-22(2,3)31-21(29)26-23(4,5)12-13-32(24,30)27-20(28)25-19-17-10-6-8-15(17)14-16-9-7-11-18(16)19/h12-14H,6-11H2,1-5H3,(H,26,29)(H3,24,25,27,28,30)/b13-12+
InChIKeyNQKFKNAGXJLMSO-OUKQBFOZSA-N
MW462.62 g/mol
LogP4.56
Rot. Bonds5

About tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate

tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 156840065) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate
PubChem CID156840065
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Nametert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate
SMILES[H]N=S(=O)(/C=C/C(C)(C)NC(=O)OC(C)(C)C)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H34N4O4S/c1-22(2,3)31-21(29)26-23(4,5)12-13-32(24,30)27-20(28)25-19-17-10-6-8-15(17)14-16-9-7-11-18(16)19/h12-14H,6-11H2,1-5H3,(H,26,29)(H3,24,25,27,28,30)/b13-12+
InChIKeyNQKFKNAGXJLMSO-OUKQBFOZSA-N
XLogP4.56
TPSA120.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate (CID 156840065) is tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate is [H]N=S(=O)(/C=C/C(C)(C)NC(=O)OC(C)(C)C)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate?
The InChIKey is NQKFKNAGXJLMSO-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-22(2,3)31-21(29)26-23(4,5)12-13-32(24,30)27-20(28)25-19-17-10-6-8-15(17)14-16-9-7-11-18(16)19/h12-14H,6-11H2,1-5H3,(H,26,29)(H3,24,25,27,28,30)/b13-12+.
What are the key properties of tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate?
tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 462.62 g/mol, XLogP of 4.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 156840065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).