N-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine

C17H14Cl3N5O2S — CID 135171465

IUPACN-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
SMILESCOc1ccc(Cl)cc1SNc1cnc2c(c1)-c1nnc(C(Cl)Cl)n1CCO2
InChIInChI=1S/C17H14Cl3N5O2S/c1-26-12-3-2-9(18)6-13(12)28-24-10-7-11-15-22-23-16(14(19)20)25(15)4-5-27-17(11)21-8-10/h2-3,6-8,14,24H,4-5H2,1H3
InChIKeyLSOCZUQCECFOPS-UHFFFAOYSA-N
MW458.76 g/mol
LogP4.99
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine

N-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine (PubChem CID 135171465) has the molecular formula C17H14Cl3N5O2S and a molecular weight of 458.76 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
PubChem CID135171465
Molecular FormulaC17H14Cl3N5O2S
Molecular Weight458.76 g/mol
Exact Mass456.99
IUPAC NameN-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
SMILESCOc1ccc(Cl)cc1SNc1cnc2c(c1)-c1nnc(C(Cl)Cl)n1CCO2
InChIInChI=1S/C17H14Cl3N5O2S/c1-26-12-3-2-9(18)6-13(12)28-24-10-7-11-15-22-23-16(14(19)20)25(15)4-5-27-17(11)21-8-10/h2-3,6-8,14,24H,4-5H2,1H3
InChIKeyLSOCZUQCECFOPS-UHFFFAOYSA-N
XLogP4.99
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.76
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine (CID 135171465) is N-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine is COc1ccc(Cl)cc1SNc1cnc2c(c1)-c1nnc(C(Cl)Cl)n1CCO2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine?
The InChIKey is LSOCZUQCECFOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N5O2S/c1-26-12-3-2-9(18)6-13(12)28-24-10-7-11-15-22-23-16(14(19)20)25(15)4-5-27-17(11)21-8-10/h2-3,6-8,14,24H,4-5H2,1H3.
What are the key properties of N-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine?
N-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine has a molecular weight of 458.76 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)sulfanyl-5-(dichloromethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine is sourced from PubChem (CID 135171465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).