8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C23H26FN3O4S — CID 91555377

IUPAC8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C1=CC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)ON1
InChIInChI=1S/C23H26FN3O4S/c24-20-8-4-7-18(15-20)9-12-25-22(28)21-16-23(31-26-21)10-13-27(14-11-23)32(29,30)17-19-5-2-1-3-6-19/h1-8,15-16,26H,9-14,17H2,(H,25,28)
InChIKeyNRLYUPBHBHNKIK-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.27
Rot. Bonds7

About 8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91555377) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound Name8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91555377
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C1=CC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)ON1
InChIInChI=1S/C23H26FN3O4S/c24-20-8-4-7-18(15-20)9-12-25-22(28)21-16-23(31-26-21)10-13-27(14-11-23)32(29,30)17-19-5-2-1-3-6-19/h1-8,15-16,26H,9-14,17H2,(H,25,28)
InChIKeyNRLYUPBHBHNKIK-UHFFFAOYSA-N
XLogP2.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413546
4-(morpholin-4-ylsulfonylmethyl)-N-(2-phenylethyl)benzamide
CID 92678255
8-[(4-fluorophenyl)methylsulfonyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 35398957
4-(azepan-1-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051929
(3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 1445004
6-[2-(3-fluorophenyl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 43566561
1-[(4-fluorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 30391483
8-ethylsulfonyl-3-methyl-2-oxo-N-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789876
N-(2-phenylethyl)-2-[[4-(piperidin-1-ylsulfonylmethyl)benzoyl]amino]benzamide
CID 46763665
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-2-phenylacetamide
CID 41365353
1-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)urea
CID 47172429
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of 8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91555377) is 8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for 8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for 8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCCc1cccc(F)c1)C1=CC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)ON1.
What is the InChIKey of 8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is NRLYUPBHBHNKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c24-20-8-4-7-18(15-20)9-12-25-22(28)21-16-23(31-26-21)10-13-27(14-11-23)32(29,30)17-19-5-2-1-3-6-19/h1-8,15-16,26H,9-14,17H2,(H,25,28).
What are the key properties of 8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91555377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).