[14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate

C24H22N4O4S — CID 10983433

IUPAC[14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c4c(nn3CCN(C)C)-c3ccncc3C(=O)c24)cc1
InChIInChI=1S/C24H22N4O4S/c1-15-4-6-16(7-5-15)33(30,31)32-20-9-8-19-21-22(20)24(29)18-14-25-11-10-17(18)23(21)26-28(19)13-12-27(2)3/h4-11,14H,12-13H2,1-3H3
InChIKeyMVMSMOMRNLXEMN-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.28
Rot. Bonds6

About [14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate

[14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate (PubChem CID 10983433) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is [14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate
PubChem CID10983433
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name[14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c4c(nn3CCN(C)C)-c3ccncc3C(=O)c24)cc1
InChIInChI=1S/C24H22N4O4S/c1-15-4-6-16(7-5-15)33(30,31)32-20-9-8-19-21-22(20)24(29)18-14-25-11-10-17(18)23(21)26-28(19)13-12-27(2)3/h4-11,14H,12-13H2,1-3H3
InChIKeyMVMSMOMRNLXEMN-UHFFFAOYSA-N
XLogP3.28
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate
CID 23355558
14-[2-(diethylamino)ethyl]-10-[3-[3-[[14-[2-(diethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 24800179
tert-butyl N-[2-[[14-[2-(dimethylamino)ethyl]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate
CID 11026823
(5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate
CID 87890527
(3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 59823038
N,N-diethyl-2-(8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
CID 11370754
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
3-[3-(4-chlorophenyl)pyrazolo[4,3-c]pyridin-1-yl]-N,N-dimethylpropan-1-amine
CID 19930485
magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate
CID 167343884
(1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2785868
6-fluoro-9-methoxybenzo[g]isoquinoline-5,10-dione
CID 10706275
N-[3-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-methylbenzenesulfonamide
CID 38021503

Frequently Asked Questions

What is the IUPAC name of [14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate?
The IUPAC name of [14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate (CID 10983433) is [14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3c4c(nn3CCN(C)C)-c3ccncc3C(=O)c24)cc1.
What is the InChIKey of [14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate?
The InChIKey is MVMSMOMRNLXEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-15-4-6-16(7-5-15)33(30,31)32-20-9-8-19-21-22(20)24(29)18-14-25-11-10-17(18)23(21)26-28(19)13-12-27(2)3/h4-11,14H,12-13H2,1-3H3.
What are the key properties of [14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate?
[14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate has a molecular weight of 462.53 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10983433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).