3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione

C21H19Cl2NO5S — CID 66935490

IUPAC3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione
SMILESCCOc1ccc(Cl)cc1CC1CN2C(=O)CC2(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19Cl2NO5S/c1-2-29-18-8-5-16(23)10-13(18)9-14-12-24-19(25)11-21(24,20(14)26)30(27,28)17-6-3-15(22)4-7-17/h3-8,10,14H,2,9,11-12H2,1H3
InChIKeyIBWNPZSEJZDSFQ-UHFFFAOYSA-N
MW468.36 g/mol
LogP3.54
Rot. Bonds6

About 3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione

3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione (PubChem CID 66935490) has the molecular formula C21H19Cl2NO5S and a molecular weight of 468.36 g/mol. Its IUPAC name is 3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione.

Molecular Properties

Compound Name3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione
PubChem CID66935490
Molecular FormulaC21H19Cl2NO5S
Molecular Weight468.36 g/mol
Exact Mass467.04
IUPAC Name3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione
SMILESCCOc1ccc(Cl)cc1CC1CN2C(=O)CC2(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19Cl2NO5S/c1-2-29-18-8-5-16(23)10-13(18)9-14-12-24-19(25)11-21(24,20(14)26)30(27,28)17-6-3-15(22)4-7-17/h3-8,10,14H,2,9,11-12H2,1H3
InChIKeyIBWNPZSEJZDSFQ-UHFFFAOYSA-N
XLogP3.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66935170
azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66935325
azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66934926
azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66935108
N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide
CID 91829225
4-chloro-1-ethoxy-2-prop-2-enylbenzene
CID 91657308
2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid
CID 58339399
4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 149230900
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938
4-[2-(5-chloro-2-ethoxyphenyl)ethyl]morpholine;methanamine
CID 177027735
1-[(5-chloro-2-ethoxyphenyl)methyl]-3-methylpiperidine
CID 177027739
[5-chloro-2-(cyclopropylmethoxy)phenyl]methanesulfonyl chloride
CID 117475696

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione?
The IUPAC name of 3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione (CID 66935490) is 3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione.
What is the SMILES notation for 3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione?
The canonical SMILES for 3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione is CCOc1ccc(Cl)cc1CC1CN2C(=O)CC2(S(=O)(=O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione?
The InChIKey is IBWNPZSEJZDSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO5S/c1-2-29-18-8-5-16(23)10-13(18)9-14-12-24-19(25)11-21(24,20(14)26)30(27,28)17-6-3-15(22)4-7-17/h3-8,10,14H,2,9,11-12H2,1H3.
What are the key properties of 3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione?
3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione has a molecular weight of 468.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione is sourced from PubChem (CID 66935490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).