(1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

C15H21ClN2O4S — CID 155910021

IUPAC(1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H]2COC[C@H](C1)N(C)C2
InChIInChI=1S/C15H21ClN2O4S/c1-17-6-11-7-18(8-13(17)10-22-9-11)23(19,20)15-5-12(16)3-4-14(15)21-2/h3-5,11,13H,6-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyMJEGSHWHZLIWMZ-YPMHNXCESA-N
MW360.86 g/mol
LogP1.30
Rot. Bonds3

About (1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 155910021) has the molecular formula C15H21ClN2O4S and a molecular weight of 360.86 g/mol. Its IUPAC name is (1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID155910021
Molecular FormulaC15H21ClN2O4S
Molecular Weight360.86 g/mol
Exact Mass360.09
IUPAC Name(1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H]2COC[C@H](C1)N(C)C2
InChIInChI=1S/C15H21ClN2O4S/c1-17-6-11-7-18(8-13(17)10-22-9-11)23(19,20)15-5-12(16)3-4-14(15)21-2/h3-5,11,13H,6-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyMJEGSHWHZLIWMZ-YPMHNXCESA-N
XLogP1.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138383287
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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 155910021) is (1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is COc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H]2COC[C@H](C1)N(C)C2.
What is the InChIKey of (1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is MJEGSHWHZLIWMZ-YPMHNXCESA-N. The full InChI is InChI=1S/C15H21ClN2O4S/c1-17-6-11-7-18(8-13(17)10-22-9-11)23(19,20)15-5-12(16)3-4-14(15)21-2/h3-5,11,13H,6-10H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of (1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 360.86 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 155910021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).