N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide

C15H19N3O4S — CID 99586180

IUPACN-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCO[C@@H]1C[C@H](NS(=O)(=O)c2cccc3nonc23)C12CCC2
InChIInChI=1S/C15H19N3O4S/c1-2-21-13-9-12(15(13)7-4-8-15)18-23(19,20)11-6-3-5-10-14(11)17-22-16-10/h3,5-6,12-13,18H,2,4,7-9H2,1H3/t12-,13+/m0/s1
InChIKeyVBUIZCGVXBMCHO-QWHCGFSZSA-N
MW337.40 g/mol
LogP1.85
Rot. Bonds5

About N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 99586180) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID99586180
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC NameN-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCO[C@@H]1C[C@H](NS(=O)(=O)c2cccc3nonc23)C12CCC2
InChIInChI=1S/C15H19N3O4S/c1-2-21-13-9-12(15(13)7-4-8-15)18-23(19,20)11-6-3-5-10-14(11)17-22-16-10/h3,5-6,12-13,18H,2,4,7-9H2,1H3/t12-,13+/m0/s1
InChIKeyVBUIZCGVXBMCHO-QWHCGFSZSA-N
XLogP1.85
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide 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 N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 99586180) is N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide is CCO[C@@H]1C[C@H](NS(=O)(=O)c2cccc3nonc23)C12CCC2.
What is the InChIKey of N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is VBUIZCGVXBMCHO-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-2-21-13-9-12(15(13)7-4-8-15)18-23(19,20)11-6-3-5-10-14(11)17-22-16-10/h3,5-6,12-13,18H,2,4,7-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 337.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 99586180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).