3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile

C32H27ClN2O6S — CID 59159657

IUPAC3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(C(=O)/C=C\c3cccc(C#N)c3)C2)OC1=O
InChIInChI=1S/C32H27ClN2O6S/c1-20-14-26(23-8-4-9-24(16-23)42(2,39)40)27(33)17-25(20)29-30(37)32(41-31(29)38)12-5-13-35(19-32)28(36)11-10-21-6-3-7-22(15-21)18-34/h3-4,6-11,14-17,37H,5,12-13,19H2,1-2H3/b11-10-
InChIKeyNSILFRUDKYRMNR-KHPPLWFESA-N
MW603.10 g/mol
LogP5.49
Rot. Bonds5

About 3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile

3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 59159657) has the molecular formula C32H27ClN2O6S and a molecular weight of 603.10 g/mol. Its IUPAC name is 3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID59159657
Molecular FormulaC32H27ClN2O6S
Molecular Weight603.10 g/mol
Exact Mass602.13
IUPAC Name3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(C(=O)/C=C\c3cccc(C#N)c3)C2)OC1=O
InChIInChI=1S/C32H27ClN2O6S/c1-20-14-26(23-8-4-9-24(16-23)42(2,39)40)27(33)17-25(20)29-30(37)32(41-31(29)38)12-5-13-35(19-32)28(36)11-10-21-6-3-7-22(15-21)18-34/h3-4,6-11,14-17,37H,5,12-13,19H2,1-2H3/b11-10-
InChIKeyNSILFRUDKYRMNR-KHPPLWFESA-N
XLogP5.49
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.10
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile (CID 59159657) is 3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(C(=O)/C=C\c3cccc(C#N)c3)C2)OC1=O.
What is the InChIKey of 3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is NSILFRUDKYRMNR-KHPPLWFESA-N. The full InChI is InChI=1S/C32H27ClN2O6S/c1-20-14-26(23-8-4-9-24(16-23)42(2,39)40)27(33)17-25(20)29-30(37)32(41-31(29)38)12-5-13-35(19-32)28(36)11-10-21-6-3-7-22(15-21)18-34/h3-4,6-11,14-17,37H,5,12-13,19H2,1-2H3/b11-10-.
What are the key properties of 3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile?
3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 603.10 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 59159657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).