tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate

C23H35N3O4S — CID 138532645

IUPACtert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate
SMILESCCN(CCCS(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C23H35N3O4S/c1-5-26(22(28)30-23(2,3)4)13-8-14-31(29)25-21(27)24-20-18-11-6-9-16(18)15-17-10-7-12-19(17)20/h15H,5-14H2,1-4H3,(H2,24,25,27)
InChIKeyISFKTEHVALNBFN-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.10
Rot. Bonds7

About tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate

tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate (PubChem CID 138532645) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate
PubChem CID138532645
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Nametert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate
SMILESCCN(CCCS(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C23H35N3O4S/c1-5-26(22(28)30-23(2,3)4)13-8-14-31(29)25-21(27)24-20-18-11-6-9-16(18)15-17-10-7-12-19(17)20/h15H,5-14H2,1-4H3,(H2,24,25,27)
InChIKeyISFKTEHVALNBFN-UHFFFAOYSA-N
XLogP4.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate with MolForge

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Related Compounds

N-ethyl-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-propylacetamide
CID 147887689
tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111096908
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146558757
tert-butyl N-ethyl-N-(4-hydroxybutyl)carbamate
CID 87693866
tert-butyl N-[3-(diethylamino)propyl]-N-ethylcarbamate
CID 102998322
2-(diethylamino)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propanamide;hydrochloride
CID 3069966
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1-hydroxypropan-2-yl)azetidin-3-yl]sulfinylurea
CID 142513156
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea
CID 146318114
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea
CID 137403189
4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dipropylbutanamide
CID 142529615
1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142513206
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea
CID 142529651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate (CID 138532645) is tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate is CCN(CCCS(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate?
The InChIKey is ISFKTEHVALNBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-5-26(22(28)30-23(2,3)4)13-8-14-31(29)25-21(27)24-20-18-11-6-9-16(18)15-17-10-7-12-19(17)20/h15H,5-14H2,1-4H3,(H2,24,25,27).
What are the key properties of tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate?
tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate has a molecular weight of 449.62 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate is sourced from PubChem (CID 138532645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).