cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine

C23H36N4O3S2 — CID 88821684

IUPACcyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine
SMILESCCn1cc(SCC/N=C2/CCCN2C)c2ccccc21.NS(=O)(=O)OC1CCCCC1
InChIInChI=1S/C17H23N3S.C6H13NO3S/c1-3-20-13-16(14-7-4-5-8-15(14)20)21-12-10-18-17-9-6-11-19(17)2;7-11(8,9)10-6-4-2-1-3-5-6/h4-5,7-8,13H,3,6,9-12H2,1-2H3;6H,1-5H2,(H2,7,8,9)/b18-17-;
InChIKeyLTWLBHDUDSUDLK-YBFBCAGJSA-N
MW480.70 g/mol
LogP4.42
Rot. Bonds7

About cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine

cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine (PubChem CID 88821684) has the molecular formula C23H36N4O3S2 and a molecular weight of 480.70 g/mol. Its IUPAC name is cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine.

Molecular Properties

Compound Namecyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine
PubChem CID88821684
Molecular FormulaC23H36N4O3S2
Molecular Weight480.70 g/mol
Exact Mass480.22
IUPAC Namecyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine
SMILESCCn1cc(SCC/N=C2/CCCN2C)c2ccccc21.NS(=O)(=O)OC1CCCCC1
InChIInChI=1S/C17H23N3S.C6H13NO3S/c1-3-20-13-16(14-7-4-5-8-15(14)20)21-12-10-18-17-9-6-11-19(17)2;7-11(8,9)10-6-4-2-1-3-5-6/h4-5,7-8,13H,3,6,9-12H2,1-2H3;6H,1-5H2,(H2,7,8,9)/b18-17-;
InChIKeyLTWLBHDUDSUDLK-YBFBCAGJSA-N
XLogP4.42
TPSA89.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine?
The IUPAC name of cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine (CID 88821684) is cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine.
What is the SMILES notation for cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine?
The canonical SMILES for cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine is CCn1cc(SCC/N=C2/CCCN2C)c2ccccc21.NS(=O)(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine?
The InChIKey is LTWLBHDUDSUDLK-YBFBCAGJSA-N. The full InChI is InChI=1S/C17H23N3S.C6H13NO3S/c1-3-20-13-16(14-7-4-5-8-15(14)20)21-12-10-18-17-9-6-11-19(17)2;7-11(8,9)10-6-4-2-1-3-5-6/h4-5,7-8,13H,3,6,9-12H2,1-2H3;6H,1-5H2,(H2,7,8,9)/b18-17-;.
What are the key properties of cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine?
cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine has a molecular weight of 480.70 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine is sourced from PubChem (CID 88821684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).