(3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione

C21H19Cl2NO5S — CID 66935170

IUPAC(3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
SMILESCOc1ccc(Cl)cc1C[C@@H]1CN2C(=O)[C@H](C)C2(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19Cl2NO5S/c1-12-20(26)24-11-14(9-13-10-16(23)5-8-18(13)29-2)19(25)21(12,24)30(27,28)17-6-3-15(22)4-7-17/h3-8,10,12,14H,9,11H2,1-2H3/t12-,14+,21?/m0/s1
InChIKeyHGVFZXPSAWZOSO-HIAPLFJMSA-N
MW468.36 g/mol
LogP3.39
Rot. Bonds5

About (3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione

(3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione (PubChem CID 66935170) has the molecular formula C21H19Cl2NO5S and a molecular weight of 468.36 g/mol. Its IUPAC name is (3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione.

Molecular Properties

Compound Name(3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
PubChem CID66935170
Molecular FormulaC21H19Cl2NO5S
Molecular Weight468.36 g/mol
Exact Mass467.04
IUPAC Name(3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
SMILESCOc1ccc(Cl)cc1C[C@@H]1CN2C(=O)[C@H](C)C2(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19Cl2NO5S/c1-12-20(26)24-11-14(9-13-10-16(23)5-8-18(13)29-2)19(25)21(12,24)30(27,28)17-6-3-15(22)4-7-17/h3-8,10,12,14H,9,11H2,1-2H3/t12-,14+,21?/m0/s1
InChIKeyHGVFZXPSAWZOSO-HIAPLFJMSA-N
XLogP3.39
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione with MolForge

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Related Compounds

3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66935490
(6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66935188
3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one
CID 82298629
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
3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione
CID 82159776
1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione
CID 58339278
2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione
CID 70922310
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride
CID 66935524
3-amino-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 82160149
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione?
The IUPAC name of (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) is (3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione.
What is the SMILES notation for (3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione?
The canonical SMILES for (3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione is COc1ccc(Cl)cc1C[C@@H]1CN2C(=O)[C@H](C)C2(S(=O)(=O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione?
The InChIKey is HGVFZXPSAWZOSO-HIAPLFJMSA-N. The full InChI is InChI=1S/C21H19Cl2NO5S/c1-12-20(26)24-11-14(9-13-10-16(23)5-8-18(13)29-2)19(25)21(12,24)30(27,28)17-6-3-15(22)4-7-17/h3-8,10,12,14H,9,11H2,1-2H3/t12-,14+,21?/m0/s1.
What are the key properties of (3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione?
(3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione has a molecular weight of 468.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione is sourced from PubChem (CID 66935170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).