[(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide

C18H17ClN5O4S-3 — CID 142390216

IUPAC[(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide
SMILESCCc1nnc2n1CCOc1ncc([N-]S([O-])([O-])c3cc(Cl)ccc3OC)cc1-2
InChIInChI=1S/C18H19ClN5O4S/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/h4-5,8-10,25-26H,3,6-7H2,1-2H3/q-1/p-2
InChIKeyUZLPORDPCFMGGM-UHFFFAOYSA-L
MW434.89 g/mol
LogP4.00
Rot. Bonds5

About [(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide

[(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide (PubChem CID 142390216) has the molecular formula C18H17ClN5O4S-3 and a molecular weight of 434.89 g/mol. Its IUPAC name is [(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide.

Molecular Properties

Compound Name[(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide
PubChem CID142390216
Molecular FormulaC18H17ClN5O4S-3
Molecular Weight434.89 g/mol
Exact Mass434.07
IUPAC Name[(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide
SMILESCCc1nnc2n1CCOc1ncc([N-]S([O-])([O-])c3cc(Cl)ccc3OC)cc1-2
InChIInChI=1S/C18H19ClN5O4S/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/h4-5,8-10,25-26H,3,6-7H2,1-2H3/q-1/p-2
InChIKeyUZLPORDPCFMGGM-UHFFFAOYSA-L
XLogP4.00
TPSA122.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide?
The IUPAC name of [(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide (CID 142390216) is [(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide.
What is the SMILES notation for [(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide?
The canonical SMILES for [(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide is CCc1nnc2n1CCOc1ncc([N-]S([O-])([O-])c3cc(Cl)ccc3OC)cc1-2.
What is the InChIKey of [(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide?
The InChIKey is UZLPORDPCFMGGM-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H19ClN5O4S/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/h4-5,8-10,25-26H,3,6-7H2,1-2H3/q-1/p-2.
What are the key properties of [(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide?
[(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide has a molecular weight of 434.89 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-methoxyphenyl)-dioxido-λ4-sulfanyl]-(5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide is sourced from PubChem (CID 142390216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).