(1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C17H23ClN2O5S — CID 155914542

IUPAC(1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCOc1cc(C)c(Cl)cc1S(=O)(=O)N1C[C@@H]2COC[C@H](C1)N(C)C2=O
InChIInChI=1S/C17H23ClN2O5S/c1-4-25-15-5-11(2)14(18)6-16(15)26(22,23)20-7-12-9-24-10-13(8-20)19(3)17(12)21/h5-6,12-13H,4,7-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyUYZURHAFDBJDIY-OLZOCXBDSA-N
MW402.90 g/mol
LogP1.52
Rot. Bonds4

About (1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155914542) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is (1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155914542
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Name(1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCOc1cc(C)c(Cl)cc1S(=O)(=O)N1C[C@@H]2COC[C@H](C1)N(C)C2=O
InChIInChI=1S/C17H23ClN2O5S/c1-4-25-15-5-11(2)14(18)6-16(15)26(22,23)20-7-12-9-24-10-13(8-20)19(3)17(12)21/h5-6,12-13H,4,7-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyUYZURHAFDBJDIY-OLZOCXBDSA-N
XLogP1.52
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,6R)-4-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2238311
(1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155919232
(2R,6R)-4-(5-chloro-4-methyl-2-propoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 40793380
1-(5-chloro-4-ethoxy-2-methylphenyl)sulfonyl-4-methylpiperazine
CID 110757988
4-(2,5-diethoxy-4-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 6460147
1-(2,5-diethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6460171
(1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155911620
1,4-bis[(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl]piperazine
CID 71671530
1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
CID 91669904
(3R,5R)-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 7314523
1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 11841663
(2R)-1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 7314548

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155914542) is (1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CCOc1cc(C)c(Cl)cc1S(=O)(=O)N1C[C@@H]2COC[C@H](C1)N(C)C2=O.
What is the InChIKey of (1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is UYZURHAFDBJDIY-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-4-25-15-5-11(2)14(18)6-16(15)26(22,23)20-7-12-9-24-10-13(8-20)19(3)17(12)21/h5-6,12-13H,4,7-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 402.90 g/mol, XLogP of 1.52, 4 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-ethoxy-4-methylphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155914542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).