ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate

C20H30N2O6S — CID 22969331

IUPACethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1)C(C)C
InChIInChI=1S/C20H30N2O6S/c1-4-26-19(23)18(15(2)3)21-29(24,25)17-7-5-16(6-8-17)22-11-9-20(10-12-22)27-13-14-28-20/h5-8,15,18,21H,4,9-14H2,1-3H3/t18-/m0/s1
InChIKeyWOVAONFMGCXXFS-SFHVURJKSA-N
MW426.54 g/mol
LogP1.90
Rot. Bonds7

About ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate

ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 22969331) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate
PubChem CID22969331
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Nameethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1)C(C)C
InChIInChI=1S/C20H30N2O6S/c1-4-26-19(23)18(15(2)3)21-29(24,25)17-7-5-16(6-8-17)22-11-9-20(10-12-22)27-13-14-28-20/h5-8,15,18,21H,4,9-14H2,1-3H3/t18-/m0/s1
InChIKeyWOVAONFMGCXXFS-SFHVURJKSA-N
XLogP1.90
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate 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

ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
CID 2809519
1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid
CID 70140704
N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propanamide
CID 112984191
hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate
CID 22973680
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919
ethyl 4-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methylbenzoyl]amino]-3,5-dimethylbenzoate
CID 86707334
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide
CID 112994209
4-methyl-N-[(2S,3S)-3-methyl-1-[16-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600522
ethyl N-[3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]carbamate
CID 42897624
N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide
CID 112984261
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41082773
(3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid
CID 22713421

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate (CID 22969331) is ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate is CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate?
The InChIKey is WOVAONFMGCXXFS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-4-26-19(23)18(15(2)3)21-29(24,25)17-7-5-16(6-8-17)22-11-9-20(10-12-22)27-13-14-28-20/h5-8,15,18,21H,4,9-14H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate?
ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 426.54 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 22969331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).