[1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate

C21H24ClN3O4S — CID 121300163

IUPAC[1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate
SMILESO=C(NCCCc1ccccc1)ON1CC2(CCN2S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H24ClN3O4S/c22-18-8-10-19(11-9-18)30(27,28)25-14-12-21(25)15-24(16-21)29-20(26)23-13-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2,(H,23,26)
InChIKeyYDOCSQXHAJYKDT-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.06
Rot. Bonds7

About [1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate

[1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate (PubChem CID 121300163) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate
PubChem CID121300163
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name[1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate
SMILESO=C(NCCCc1ccccc1)ON1CC2(CCN2S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H24ClN3O4S/c22-18-8-10-19(11-9-18)30(27,28)25-14-12-21(25)15-24(16-21)29-20(26)23-13-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2,(H,23,26)
InChIKeyYDOCSQXHAJYKDT-UHFFFAOYSA-N
XLogP3.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate (CID 121300163) is [1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate is O=C(NCCCc1ccccc1)ON1CC2(CCN2S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate?
The InChIKey is YDOCSQXHAJYKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c22-18-8-10-19(11-9-18)30(27,28)25-14-12-21(25)15-24(16-21)29-20(26)23-13-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2,(H,23,26).
What are the key properties of [1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate?
[1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate has a molecular weight of 449.96 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 121300163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).