tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate

C27H39N3O5S — CID 155007262

IUPACtert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C/C=C/CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C27H39N3O5S/c1-27(2,3)35-26(32)30-15-13-19(14-16-30)8-4-5-17-36(33,34)29-25(31)28-24-22-11-6-9-20(22)18-21-10-7-12-23(21)24/h4-5,18-19H,6-17H2,1-3H3,(H2,28,29,31)/b5-4+
InChIKeySRTBKPLXIJGVHW-SNAWJCMRSA-N
MW517.69 g/mol
LogP4.71
Rot. Bonds6

About tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate (PubChem CID 155007262) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate
PubChem CID155007262
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Nametert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C/C=C/CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C27H39N3O5S/c1-27(2,3)35-26(32)30-15-13-19(14-16-30)8-4-5-17-36(33,34)29-25(31)28-24-22-11-6-9-20(22)18-21-10-7-12-23(21)24/h4-5,18-19H,6-17H2,1-3H3,(H2,28,29,31)/b5-4+
InChIKeySRTBKPLXIJGVHW-SNAWJCMRSA-N
XLogP4.71
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 157020649
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea
CID 155224223
tert-butyl 4-(3,3-dibromoprop-2-enyl)piperidine-1-carboxylate
CID 15503387
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337
N-ethyl-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-propylacetamide
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tert-butyl 4-[(E)-5-trimethylsilylpent-2-enyl]piperidine-1-carboxylate
CID 142635325
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl 4-(3-pyridin-4-ylprop-2-enyl)piperidine-1-carboxylate
CID 66673725
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methylsulfamoyl]urea
CID 146394288
1-[2-[[cyclopropyl(methyl)amino]methyl]prop-2-enylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate (CID 155007262) is tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C/C=C/CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1.
What is the InChIKey of tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate?
The InChIKey is SRTBKPLXIJGVHW-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-27(2,3)35-26(32)30-15-13-19(14-16-30)8-4-5-17-36(33,34)29-25(31)28-24-22-11-6-9-20(22)18-21-10-7-12-23(21)24/h4-5,18-19H,6-17H2,1-3H3,(H2,28,29,31)/b5-4+.
What are the key properties of tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate has a molecular weight of 517.69 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)but-2-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 155007262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).