(1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

C17H15Cl2N3O2S2 — CID 118435887

IUPAC(1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccc(Cl)c(Cl)c4)N2C(=O)[C@]1(C)SS3
InChIInChI=1S/C17H15Cl2N3O2S2/c1-15(8-20)7-17-14(24)21(3)16(2,25-26-17)13(23)22(17)12(15)9-4-5-10(18)11(19)6-9/h4-6,12H,7H2,1-3H3/t12-,15+,16-,17-/m0/s1
InChIKeyLBXBGAVTEQBTLI-IEAZIUSSSA-N
MW428.37 g/mol
LogP4.08
Rot. Bonds1

About (1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

(1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (PubChem CID 118435887) has the molecular formula C17H15Cl2N3O2S2 and a molecular weight of 428.37 g/mol. Its IUPAC name is (1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
PubChem CID118435887
Molecular FormulaC17H15Cl2N3O2S2
Molecular Weight428.37 g/mol
Exact Mass427.00
IUPAC Name(1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccc(Cl)c(Cl)c4)N2C(=O)[C@]1(C)SS3
InChIInChI=1S/C17H15Cl2N3O2S2/c1-15(8-20)7-17-14(24)21(3)16(2,25-26-17)13(23)22(17)12(15)9-4-5-10(18)11(19)6-9/h4-6,12H,7H2,1-3H3/t12-,15+,16-,17-/m0/s1
InChIKeyLBXBGAVTEQBTLI-IEAZIUSSSA-N
XLogP4.08
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The IUPAC name of (1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (CID 118435887) is (1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.
What is the SMILES notation for (1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The canonical SMILES for (1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is CN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccc(Cl)c(Cl)c4)N2C(=O)[C@]1(C)SS3.
What is the InChIKey of (1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The InChIKey is LBXBGAVTEQBTLI-IEAZIUSSSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S2/c1-15(8-20)7-17-14(24)21(3)16(2,25-26-17)13(23)22(17)12(15)9-4-5-10(18)11(19)6-9/h4-6,12H,7H2,1-3H3/t12-,15+,16-,17-/m0/s1.
What are the key properties of (1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
(1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile has a molecular weight of 428.37 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7S)-4-(3,4-dichlorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is sourced from PubChem (CID 118435887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).