ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate

C18H24N2O5S3 — CID 72735034

IUPACethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCS2
InChIInChI=1S/C18H24N2O5S3/c1-3-25-16(21)11-19-17(22)15-10-18(26-8-9-27-18)12-20(15)28(23,24)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyXAPPLBYKNPAEFC-HNNXBMFYSA-N
MW444.60 g/mol
LogP1.61
Rot. Bonds6

About ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate

ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate (PubChem CID 72735034) has the molecular formula C18H24N2O5S3 and a molecular weight of 444.60 g/mol. Its IUPAC name is ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate
PubChem CID72735034
Molecular FormulaC18H24N2O5S3
Molecular Weight444.60 g/mol
Exact Mass444.08
IUPAC Nameethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCS2
InChIInChI=1S/C18H24N2O5S3/c1-3-25-16(21)11-19-17(22)15-10-18(26-8-9-27-18)12-20(15)28(23,24)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyXAPPLBYKNPAEFC-HNNXBMFYSA-N
XLogP1.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate (CID 72735034) is ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCS2.
What is the InChIKey of ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate?
The InChIKey is XAPPLBYKNPAEFC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O5S3/c1-3-25-16(21)11-19-17(22)15-10-18(26-8-9-27-18)12-20(15)28(23,24)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,19,22)/t15-/m0/s1.
What are the key properties of ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate?
ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate has a molecular weight of 444.60 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate is sourced from PubChem (CID 72735034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).