13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene

C20H21ClN4O4S — CID 158666311

IUPAC13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Cc1cnc2c(c1)-c1nnc(C(C)C)n1CCO2
InChIInChI=1S/C20H21ClN4O4S/c1-12(2)18-23-24-19-15-8-13(10-22-20(15)29-7-6-25(18)19)11-30(26,27)17-9-14(21)4-5-16(17)28-3/h4-5,8-10,12H,6-7,11H2,1-3H3
InChIKeyIDJYYDVDBWGUGZ-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.49
Rot. Bonds5

About 13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene

13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene (PubChem CID 158666311) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is 13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene.

Molecular Properties

Compound Name13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene
PubChem CID158666311
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Name13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Cc1cnc2c(c1)-c1nnc(C(C)C)n1CCO2
InChIInChI=1S/C20H21ClN4O4S/c1-12(2)18-23-24-19-15-8-13(10-22-20(15)29-7-6-25(18)19)11-30(26,27)17-9-14(21)4-5-16(17)28-3/h4-5,8-10,12H,6-7,11H2,1-3H3
InChIKeyIDJYYDVDBWGUGZ-UHFFFAOYSA-N
XLogP3.49
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11046710, Example 6
CID 135156286
US11046710, Example 1
CID 135156474
US11046710, Example 5
CID 142390232
US11046710, Example 3
CID 146444102
N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
CID 135171450
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
N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
CID 135171484
N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
CID 135171568
N-(5-chloro-2-methoxyphenyl)sulfanyl-5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
CID 135171756
[(5-Chloro-2-methoxyphenyl)-dioxido-lambda4-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
(5-Chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide
CID 147901292
Potassium (5-chloro-2-methoxyphenyl)sulfonyl-(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 153463770

Frequently Asked Questions

What is the IUPAC name of 13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene?
The IUPAC name of 13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene (CID 158666311) is 13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene.
What is the SMILES notation for 13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene?
The canonical SMILES for 13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene is COc1ccc(Cl)cc1S(=O)(=O)Cc1cnc2c(c1)-c1nnc(C(C)C)n1CCO2.
What is the InChIKey of 13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene?
The InChIKey is IDJYYDVDBWGUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-12(2)18-23-24-19-15-8-13(10-22-20(15)29-7-6-25(18)19)11-30(26,27)17-9-14(21)4-5-16(17)28-3/h4-5,8-10,12H,6-7,11H2,1-3H3.
What are the key properties of 13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene?
13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene has a molecular weight of 448.93 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-propan-2-yl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene is sourced from PubChem (CID 158666311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).