[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate

C33H28N2O6S — CID 58489996

IUPAC[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OS(=O)(=O)c1ccc(C)cc1)CCO3
InChIInChI=1S/C33H28N2O6S/c1-4-35-28-15-11-22(31(36)24-8-6-5-7-21(24)3)19-26(28)30-29(35)16-14-25-32(37)27(17-18-40-33(25)30)34-41-42(38,39)23-12-9-20(2)10-13-23/h5-16,19H,4,17-18H2,1-3H3/b34-27+
InChIKeyGXTOZLPAMSCHND-DNGXXSEMSA-N
MW580.66 g/mol
LogP6.39
Rot. Bonds6

About [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate

[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate (PubChem CID 58489996) has the molecular formula C33H28N2O6S and a molecular weight of 580.66 g/mol. Its IUPAC name is [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate
PubChem CID58489996
Molecular FormulaC33H28N2O6S
Molecular Weight580.66 g/mol
Exact Mass580.17
IUPAC Name[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OS(=O)(=O)c1ccc(C)cc1)CCO3
InChIInChI=1S/C33H28N2O6S/c1-4-35-28-15-11-22(31(36)24-8-6-5-7-21(24)3)19-26(28)30-29(35)16-14-25-32(37)27(17-18-40-33(25)30)34-41-42(38,39)23-12-9-20(2)10-13-23/h5-16,19H,4,17-18H2,1-3H3/b34-27+
InChIKeyGXTOZLPAMSCHND-DNGXXSEMSA-N
XLogP6.39
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate 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

[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 88881271
[(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate
CID 89104999
[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate
CID 88858045
[(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxopyrano[3,2-c]carbazol-3-ylidene]amino] pentanoate
CID 58490084
[[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate
CID 123790344
[(Z)-[6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-3-ylidene]amino] 2-hydroxy-2-methylpropanoate
CID 88591619
[(Z)-[6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-3-ylidene]amino] oxolane-2-carboxylate
CID 89105009
[(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate
CID 58490096
[(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 172955004
[(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate
CID 89104919
(6-deuterio-9-ethylcarbazol-3-yl)-(2-methylphenyl)methanone
CID 175814606
3-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4,5-dihydrooxazin-6-one
CID 142712093

Frequently Asked Questions

What is the IUPAC name of [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate (CID 58489996) is [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OS(=O)(=O)c1ccc(C)cc1)CCO3.
What is the InChIKey of [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is GXTOZLPAMSCHND-DNGXXSEMSA-N. The full InChI is InChI=1S/C33H28N2O6S/c1-4-35-28-15-11-22(31(36)24-8-6-5-7-21(24)3)19-26(28)30-29(35)16-14-25-32(37)27(17-18-40-33(25)30)34-41-42(38,39)23-12-9-20(2)10-13-23/h5-16,19H,4,17-18H2,1-3H3/b34-27+.
What are the key properties of [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate?
[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 580.66 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 58489996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).