8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C14H18ClNO4S — CID 3354350

IUPAC8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-11-2-3-12(10-13(11)15)21(17,18)16-6-4-14(5-7-16)19-8-9-20-14/h2-3,10H,4-9H2,1H3
InChIKeyRJNFPBXMIZRNSH-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.18
Rot. Bonds2

About 8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 3354350) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID3354350
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-11-2-3-12(10-13(11)15)21(17,18)16-6-4-14(5-7-16)19-8-9-20-14/h2-3,10H,4-9H2,1H3
InChIKeyRJNFPBXMIZRNSH-UHFFFAOYSA-N
XLogP2.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 3354350) is 8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1Cl.
What is the InChIKey of 8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is RJNFPBXMIZRNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-11-2-3-12(10-13(11)15)21(17,18)16-6-4-14(5-7-16)19-8-9-20-14/h2-3,10H,4-9H2,1H3.
What are the key properties of 8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 331.82 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 3354350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).