S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate

C23H42N2O5S2 — CID 154966573

IUPACS-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate
SMILESCC(C)(C)OC(=O)NC1(C)CCCC1CC(=O)SCCNS(=O)(=O)C1CCCCCCC1
InChIInChI=1S/C23H42N2O5S2/c1-22(2,3)30-21(27)25-23(4)14-10-11-18(23)17-20(26)31-16-15-24-32(28,29)19-12-8-6-5-7-9-13-19/h18-19,24H,5-17H2,1-4H3,(H,25,27)
InChIKeyVVOIZWZNDYDSFP-UHFFFAOYSA-N
MW490.73 g/mol
LogP4.75
Rot. Bonds8

About S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate

S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate (PubChem CID 154966573) has the molecular formula C23H42N2O5S2 and a molecular weight of 490.73 g/mol. Its IUPAC name is S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate.

Molecular Properties

Compound NameS-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate
PubChem CID154966573
Molecular FormulaC23H42N2O5S2
Molecular Weight490.73 g/mol
Exact Mass490.25
IUPAC NameS-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate
SMILESCC(C)(C)OC(=O)NC1(C)CCCC1CC(=O)SCCNS(=O)(=O)C1CCCCCCC1
InChIInChI=1S/C23H42N2O5S2/c1-22(2,3)30-21(27)25-23(4)14-10-11-18(23)17-20(26)31-16-15-24-32(28,29)19-12-8-6-5-7-9-13-19/h18-19,24H,5-17H2,1-4H3,(H,25,27)
InChIKeyVVOIZWZNDYDSFP-UHFFFAOYSA-N
XLogP4.75
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate
CID 154966539
tert-butyl N-(1,2-dimethylcyclopentyl)carbamate
CID 118317015
tert-butyl N-[(2S)-1-(cyclopentylsulfonylamino)-4-methylpentan-2-yl]carbamate
CID 110307436
tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate
CID 130315352
tert-butyl N-[1-[(3-methylsulfanylpropylamino)methyl]cyclobutyl]carbamate
CID 107243335
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl carbonate
CID 25220860
N-[2-(2-methoxyethylamino)ethyl]cyclohexanesulfonamide
CID 83039706
N-(2-oxopropyl)cyclohexanesulfonamide
CID 64994168
[(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate
CID 87402659
tert-butyl 2-[(1S,2S)-2-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]acetate
CID 138475727
tert-butyl N-[1-[(3-hydroxypropylamino)methyl]cyclobutyl]carbamate
CID 169182679
tert-butyl N-[1-[4-(methylamino)butyl]cyclohexyl]carbamate
CID 115071731

Frequently Asked Questions

What is the IUPAC name of S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate?
The IUPAC name of S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate (CID 154966573) is S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate.
What is the SMILES notation for S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate?
The canonical SMILES for S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate is CC(C)(C)OC(=O)NC1(C)CCCC1CC(=O)SCCNS(=O)(=O)C1CCCCCCC1.
What is the InChIKey of S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate?
The InChIKey is VVOIZWZNDYDSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O5S2/c1-22(2,3)30-21(27)25-23(4)14-10-11-18(23)17-20(26)31-16-15-24-32(28,29)19-12-8-6-5-7-9-13-19/h18-19,24H,5-17H2,1-4H3,(H,25,27).
What are the key properties of S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate?
S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate has a molecular weight of 490.73 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate is sourced from PubChem (CID 154966573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).