N-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide

C30H30N2O10S — CID 6083110

IUPACN-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide
SMILESCCOC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C1(O)Cc2c(O)c3c(c(O)c2C(O)C1)C(=O)c1c(OC)cccc1C3=O
InChIInChI=1S/C30H30N2O10S/c1-4-42-14-21(31-32-43(39,40)16-10-8-15(2)9-11-16)30(38)12-18-22(19(33)13-30)28(36)25-24(27(18)35)26(34)17-6-5-7-20(41-3)23(17)29(25)37/h5-11,19,32-33,35-36,38H,4,12-14H2,1-3H3/b31-21+
InChIKeyFTZKMKAMIWORJB-NJZRLIGZSA-N
MW610.64 g/mol
LogP2.27
Rot. Bonds8

About N-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 6083110) has the molecular formula C30H30N2O10S and a molecular weight of 610.64 g/mol. Its IUPAC name is N-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide
PubChem CID6083110
Molecular FormulaC30H30N2O10S
Molecular Weight610.64 g/mol
Exact Mass610.16
IUPAC NameN-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide
SMILESCCOC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C1(O)Cc2c(O)c3c(c(O)c2C(O)C1)C(=O)c1c(OC)cccc1C3=O
InChIInChI=1S/C30H30N2O10S/c1-4-42-14-21(31-32-43(39,40)16-10-8-15(2)9-11-16)30(38)12-18-22(19(33)13-30)28(36)25-24(27(18)35)26(34)17-6-5-7-20(41-3)23(17)29(25)37/h5-11,19,32-33,35-36,38H,4,12-14H2,1-3H3/b31-21+
InChIKeyFTZKMKAMIWORJB-NJZRLIGZSA-N
XLogP2.27
TPSA192.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide (CID 6083110) is N-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide is CCOC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C1(O)Cc2c(O)c3c(c(O)c2C(O)C1)C(=O)c1c(OC)cccc1C3=O.
What is the InChIKey of N-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is FTZKMKAMIWORJB-NJZRLIGZSA-N. The full InChI is InChI=1S/C30H30N2O10S/c1-4-42-14-21(31-32-43(39,40)16-10-8-15(2)9-11-16)30(38)12-18-22(19(33)13-30)28(36)25-24(27(18)35)26(34)17-6-5-7-20(41-3)23(17)29(25)37/h5-11,19,32-33,35-36,38H,4,12-14H2,1-3H3/b31-21+.
What are the key properties of N-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 610.64 g/mol, XLogP of 2.27, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-ethoxy-1-(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6083110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).