9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide

C20H18ClNO5S — CID 44593035

IUPAC9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide
SMILESCC1(C)COS(=O)(=O)C2=C1Nc1cc3c(cc1C2c1cccc(Cl)c1)OCO3
InChIInChI=1S/C20H18ClNO5S/c1-20(2)9-27-28(23,24)18-17(11-4-3-5-12(21)6-11)13-7-15-16(26-10-25-15)8-14(13)22-19(18)20/h3-8,17,22H,9-10H2,1-2H3
InChIKeyBSLNQKRENRBHNL-UHFFFAOYSA-N
MW419.89 g/mol
LogP4.22
Rot. Bonds1

About 9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide

9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide (PubChem CID 44593035) has the molecular formula C20H18ClNO5S and a molecular weight of 419.89 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide.

Molecular Properties

Compound Name9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide
PubChem CID44593035
Molecular FormulaC20H18ClNO5S
Molecular Weight419.89 g/mol
Exact Mass419.06
IUPAC Name9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide
SMILESCC1(C)COS(=O)(=O)C2=C1Nc1cc3c(cc1C2c1cccc(Cl)c1)OCO3
InChIInChI=1S/C20H18ClNO5S/c1-20(2)9-27-28(23,24)18-17(11-4-3-5-12(21)6-11)13-7-15-16(26-10-25-15)8-14(13)22-19(18)20/h3-8,17,22H,9-10H2,1-2H3
InChIKeyBSLNQKRENRBHNL-UHFFFAOYSA-N
XLogP4.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide 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 9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide?
The IUPAC name of 9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide (CID 44593035) is 9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide.
What is the SMILES notation for 9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide?
The canonical SMILES for 9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide is CC1(C)COS(=O)(=O)C2=C1Nc1cc3c(cc1C2c1cccc(Cl)c1)OCO3.
What is the InChIKey of 9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide?
The InChIKey is BSLNQKRENRBHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5S/c1-20(2)9-27-28(23,24)18-17(11-4-3-5-12(21)6-11)13-7-15-16(26-10-25-15)8-14(13)22-19(18)20/h3-8,17,22H,9-10H2,1-2H3.
What are the key properties of 9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide?
9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide has a molecular weight of 419.89 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-4,4-dimethyl-6,13,15-trioxa-7λ6-thia-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraene 7,7-dioxide is sourced from PubChem (CID 44593035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).