[2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate

C19H19Cl2N3O4S — CID 121300173

IUPAC[2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)ON1CC2(C1)CN(S(=O)(=O)c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C19H19Cl2N3O4S/c20-15-6-7-17(16(21)8-15)29(26,27)24-12-19(13-24)10-23(11-19)28-18(25)22-9-14-4-2-1-3-5-14/h1-8H,9-13H2,(H,22,25)
InChIKeyBSHITSREXWTZBB-UHFFFAOYSA-N
MW456.35 g/mol
LogP3.14
Rot. Bonds5

About [2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate

[2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate (PubChem CID 121300173) has the molecular formula C19H19Cl2N3O4S and a molecular weight of 456.35 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate
PubChem CID121300173
Molecular FormulaC19H19Cl2N3O4S
Molecular Weight456.35 g/mol
Exact Mass455.05
IUPAC Name[2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)ON1CC2(C1)CN(S(=O)(=O)c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C19H19Cl2N3O4S/c20-15-6-7-17(16(21)8-15)29(26,27)24-12-19(13-24)10-23(11-19)28-18(25)22-9-14-4-2-1-3-5-14/h1-8H,9-13H2,(H,22,25)
InChIKeyBSHITSREXWTZBB-UHFFFAOYSA-N
XLogP3.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate?
The IUPAC name of [2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate (CID 121300173) is [2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate?
The canonical SMILES for [2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate is O=C(NCc1ccccc1)ON1CC2(C1)CN(S(=O)(=O)c1ccc(Cl)cc1Cl)C2.
What is the InChIKey of [2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate?
The InChIKey is BSHITSREXWTZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4S/c20-15-6-7-17(16(21)8-15)29(26,27)24-12-19(13-24)10-23(11-19)28-18(25)22-9-14-4-2-1-3-5-14/h1-8H,9-13H2,(H,22,25).
What are the key properties of [2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate?
[2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate has a molecular weight of 456.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate is sourced from PubChem (CID 121300173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).