2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane

C15H20ClNO4S — CID 71789659

IUPAC2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CC2(COC(C)(C)OC2)C1
InChIInChI=1S/C15H20ClNO4S/c1-11-12(16)5-4-6-13(11)22(18,19)17-7-15(8-17)9-20-14(2,3)21-10-15/h4-6H,7-10H2,1-3H3
InChIKeyGLZZXJMNXBTDSX-UHFFFAOYSA-N
MW345.85 g/mol
LogP2.42
Rot. Bonds2

About 2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane

2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane (PubChem CID 71789659) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
PubChem CID71789659
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Name2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CC2(COC(C)(C)OC2)C1
InChIInChI=1S/C15H20ClNO4S/c1-11-12(16)5-4-6-13(11)22(18,19)17-7-15(8-17)9-20-14(2,3)21-10-15/h4-6H,7-10H2,1-3H3
InChIKeyGLZZXJMNXBTDSX-UHFFFAOYSA-N
XLogP2.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The IUPAC name of 2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane (CID 71789659) is 2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane is Cc1c(Cl)cccc1S(=O)(=O)N1CC2(COC(C)(C)OC2)C1.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The InChIKey is GLZZXJMNXBTDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c1-11-12(16)5-4-6-13(11)22(18,19)17-7-15(8-17)9-20-14(2,3)21-10-15/h4-6H,7-10H2,1-3H3.
What are the key properties of 2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane has a molecular weight of 345.85 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane is sourced from PubChem (CID 71789659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).