benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate

C16H20ClNO5S — CID 139022731

IUPACbenzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(S(=O)(=O)Cl)CC12CCOCC2
InChIInChI=1S/C16H20ClNO5S/c17-24(20,21)14-10-16(6-8-22-9-7-16)18(11-14)15(19)23-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2
InChIKeyZSLRVVWZLVDDQR-UHFFFAOYSA-N
MW373.86 g/mol
LogP2.52
Rot. Bonds3

About benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate

benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate (PubChem CID 139022731) has the molecular formula C16H20ClNO5S and a molecular weight of 373.86 g/mol. Its IUPAC name is benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate
PubChem CID139022731
Molecular FormulaC16H20ClNO5S
Molecular Weight373.86 g/mol
Exact Mass373.08
IUPAC Namebenzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(S(=O)(=O)Cl)CC12CCOCC2
InChIInChI=1S/C16H20ClNO5S/c17-24(20,21)14-10-16(6-8-22-9-7-16)18(11-14)15(19)23-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2
InChIKeyZSLRVVWZLVDDQR-UHFFFAOYSA-N
XLogP2.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate 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 benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate (CID 139022731) is benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate is O=C(OCc1ccccc1)N1CC(S(=O)(=O)Cl)CC12CCOCC2.
What is the InChIKey of benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is ZSLRVVWZLVDDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO5S/c17-24(20,21)14-10-16(6-8-22-9-7-16)18(11-14)15(19)23-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2.
What are the key properties of benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate?
benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 373.86 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-chlorosulfonyl-8-oxa-1-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 139022731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).