2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine

C17H25ClN2O3S2 — CID 155878044

IUPAC2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine
SMILESCOCCNC1CSC2(C1)CN(S(=O)(=O)c1cc(C)c(Cl)cc1C)C2
InChIInChI=1S/C17H25ClN2O3S2/c1-12-7-16(13(2)6-15(12)18)25(21,22)20-10-17(11-20)8-14(9-24-17)19-4-5-23-3/h6-7,14,19H,4-5,8-11H2,1-3H3
InChIKeyXFCHFBDXRASZJX-UHFFFAOYSA-N
MW404.99 g/mol
LogP2.44
Rot. Bonds6

About 2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine

2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine (PubChem CID 155878044) has the molecular formula C17H25ClN2O3S2 and a molecular weight of 404.99 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine.

Molecular Properties

Compound Name2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine
PubChem CID155878044
Molecular FormulaC17H25ClN2O3S2
Molecular Weight404.99 g/mol
Exact Mass404.10
IUPAC Name2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine
SMILESCOCCNC1CSC2(C1)CN(S(=O)(=O)c1cc(C)c(Cl)cc1C)C2
InChIInChI=1S/C17H25ClN2O3S2/c1-12-7-16(13(2)6-15(12)18)25(21,22)20-10-17(11-20)8-14(9-24-17)19-4-5-23-3/h6-7,14,19H,4-5,8-11H2,1-3H3
InChIKeyXFCHFBDXRASZJX-UHFFFAOYSA-N
XLogP2.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.99
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine?
The IUPAC name of 2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine (CID 155878044) is 2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine.
What is the SMILES notation for 2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine?
The canonical SMILES for 2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine is COCCNC1CSC2(C1)CN(S(=O)(=O)c1cc(C)c(Cl)cc1C)C2.
What is the InChIKey of 2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine?
The InChIKey is XFCHFBDXRASZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3S2/c1-12-7-16(13(2)6-15(12)18)25(21,22)20-10-17(11-20)8-14(9-24-17)19-4-5-23-3/h6-7,14,19H,4-5,8-11H2,1-3H3.
What are the key properties of 2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine?
2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine has a molecular weight of 404.99 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-2-azaspiro[3.4]octan-7-amine is sourced from PubChem (CID 155878044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).