2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine

C17H26N2O5S2 — CID 155878043

IUPAC2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine
SMILESCOCCNC1CSC2(C1)CN(S(=O)(=O)c1cc(OC)ccc1OC)C2
InChIInChI=1S/C17H26N2O5S2/c1-22-7-6-18-13-9-17(25-10-13)11-19(12-17)26(20,21)16-8-14(23-2)4-5-15(16)24-3/h4-5,8,13,18H,6-7,9-12H2,1-3H3
InChIKeyGIQZKIZRDSRFOE-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.19
Rot. Bonds8

About 2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine

2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine (PubChem CID 155878043) has the molecular formula C17H26N2O5S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine
PubChem CID155878043
Molecular FormulaC17H26N2O5S2
Molecular Weight402.54 g/mol
Exact Mass402.13
IUPAC Name2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine
SMILESCOCCNC1CSC2(C1)CN(S(=O)(=O)c1cc(OC)ccc1OC)C2
InChIInChI=1S/C17H26N2O5S2/c1-22-7-6-18-13-9-17(25-10-13)11-19(12-17)26(20,21)16-8-14(23-2)4-5-15(16)24-3/h4-5,8,13,18H,6-7,9-12H2,1-3H3
InChIKeyGIQZKIZRDSRFOE-UHFFFAOYSA-N
XLogP1.19
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine
CID 155878044
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107
1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 3239959
1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871378
2-(2,5-dimethoxyphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
CID 90537501
1-(2,5-dimethoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62534672
[1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777963
N-cyclopropyl-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1093344
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721462
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-(2,5-dimethoxyphenyl)sulfonyl-N-pentylpiperidine-4-carboxamide
CID 113005630
(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 7453392

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine?
The IUPAC name of 2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine (CID 155878043) is 2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine is COCCNC1CSC2(C1)CN(S(=O)(=O)c1cc(OC)ccc1OC)C2.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine?
The InChIKey is GIQZKIZRDSRFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S2/c1-22-7-6-18-13-9-17(25-10-13)11-19(12-17)26(20,21)16-8-14(23-2)4-5-15(16)24-3/h4-5,8,13,18H,6-7,9-12H2,1-3H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine?
2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine has a molecular weight of 402.54 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine is sourced from PubChem (CID 155878043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).