9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane

C16H21N3O4S — CID 72938317

IUPAC9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane
SMILESCc1cc(C)c2nonc2c1S(=O)(=O)N1CCCC2(CCOC2)C1
InChIInChI=1S/C16H21N3O4S/c1-11-8-12(2)15(14-13(11)17-23-18-14)24(20,21)19-6-3-4-16(9-19)5-7-22-10-16/h8H,3-7,9-10H2,1-2H3
InChIKeyIDRVWTQPJFSBEZ-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.03
Rot. Bonds2

About 9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane

9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane (PubChem CID 72938317) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane
PubChem CID72938317
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane
SMILESCc1cc(C)c2nonc2c1S(=O)(=O)N1CCCC2(CCOC2)C1
InChIInChI=1S/C16H21N3O4S/c1-11-8-12(2)15(14-13(11)17-23-18-14)24(20,21)19-6-3-4-16(9-19)5-7-22-10-16/h8H,3-7,9-10H2,1-2H3
InChIKeyIDRVWTQPJFSBEZ-UHFFFAOYSA-N
XLogP2.03
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane 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 9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane (CID 72938317) is 9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane is Cc1cc(C)c2nonc2c1S(=O)(=O)N1CCCC2(CCOC2)C1.
What is the InChIKey of 9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane?
The InChIKey is IDRVWTQPJFSBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-11-8-12(2)15(14-13(11)17-23-18-14)24(20,21)19-6-3-4-16(9-19)5-7-22-10-16/h8H,3-7,9-10H2,1-2H3.
What are the key properties of 9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane?
9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane has a molecular weight of 351.43 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 72938317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).