5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide

C18H18ClN5O4S — CID 146444102

IUPAC5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide
SMILESCCc1nnc2n1CCOc1ncc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc1-2
InChIInChI=1S/C18H18ClN5O4S/c1-3-16-21-22-17-13-9-12(10-20-18(13)28-7-6-24(16)17)23-29(25,26)15-8-11(19)4-5-14(15)27-2/h4-5,8-10,23H,3,6-7H2,1-2H3
InChIKeyPDSLCSRJGFMOEX-UHFFFAOYSA-N
MW435.89 g/mol
LogP2.76
Rot. Bonds5

About 5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide

5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide (PubChem CID 146444102) has the molecular formula C18H18ClN5O4S and a molecular weight of 435.89 g/mol. Its IUPAC name is 5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide
PubChem CID146444102
Molecular FormulaC18H18ClN5O4S
Molecular Weight435.89 g/mol
Exact Mass435.08
IUPAC Name5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide
SMILESCCc1nnc2n1CCOc1ncc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc1-2
InChIInChI=1S/C18H18ClN5O4S/c1-3-16-21-22-17-13-9-12(10-20-18(13)28-7-6-24(16)17)23-29(25,26)15-8-11(19)4-5-14(15)27-2/h4-5,8-10,23H,3,6-7H2,1-2H3
InChIKeyPDSLCSRJGFMOEX-UHFFFAOYSA-N
XLogP2.76
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide (CID 146444102) is 5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide is CCc1nnc2n1CCOc1ncc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc1-2.
What is the InChIKey of 5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide?
The InChIKey is PDSLCSRJGFMOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O4S/c1-3-16-21-22-17-13-9-12(10-20-18(13)28-7-6-24(16)17)23-29(25,26)15-8-11(19)4-5-14(15)27-2/h4-5,8-10,23H,3,6-7H2,1-2H3.
What are the key properties of 5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide?
5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide has a molecular weight of 435.89 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 146444102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).