12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide

C14H9ClN2O2S — CID 11231994

IUPAC12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide
SMILESCN1c2c(Cl)ccc3nc4ccccc4c(c23)S1(=O)=O
InChIInChI=1S/C14H9ClN2O2S/c1-17-13-9(15)6-7-11-12(13)14(20(17,18)19)8-4-2-3-5-10(8)16-11/h2-7H,1H3
InChIKeyXCFJUVMNUPRKCS-UHFFFAOYSA-N
MW304.76 g/mol
LogP3.18
Rot. Bonds

About 12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide

12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide (PubChem CID 11231994) has the molecular formula C14H9ClN2O2S and a molecular weight of 304.76 g/mol. Its IUPAC name is 12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide.

Molecular Properties

Compound Name12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide
PubChem CID11231994
Molecular FormulaC14H9ClN2O2S
Molecular Weight304.76 g/mol
Exact Mass304.01
IUPAC Name12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide
SMILESCN1c2c(Cl)ccc3nc4ccccc4c(c23)S1(=O)=O
InChIInChI=1S/C14H9ClN2O2S/c1-17-13-9(15)6-7-11-12(13)14(20(17,18)19)8-4-2-3-5-10(8)16-11/h2-7H,1H3
InChIKeyXCFJUVMNUPRKCS-UHFFFAOYSA-N
XLogP3.18
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide?
The IUPAC name of 12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide (CID 11231994) is 12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide.
What is the SMILES notation for 12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide?
The canonical SMILES for 12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide is CN1c2c(Cl)ccc3nc4ccccc4c(c23)S1(=O)=O.
What is the InChIKey of 12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide?
The InChIKey is XCFJUVMNUPRKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2S/c1-17-13-9(15)6-7-11-12(13)14(20(17,18)19)8-4-2-3-5-10(8)16-11/h2-7H,1H3.
What are the key properties of 12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide?
12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide has a molecular weight of 304.76 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-14-methyl-15λ6-thia-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaene 15,15-dioxide is sourced from PubChem (CID 11231994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).