N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide

C30H36N2O8S — CID 57114259

IUPACN'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide
SMILESCOc1cc(C2=C(NNS(=O)(=O)c3ccc(C)cc3)C(c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C30H36N2O8S/c1-18-8-10-21(11-9-18)41(33,34)32-31-28-22(19-14-24(35-2)29(39-6)25(15-19)36-3)12-13-23(28)20-16-26(37-4)30(40-7)27(17-20)38-5/h8-11,14-17,22,31-32H,12-13H2,1-7H3
InChIKeyWQGGJYGYKKGKMV-UHFFFAOYSA-N
MW584.69 g/mol
LogP4.82
Rot. Bonds12

About N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide

N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide (PubChem CID 57114259) has the molecular formula C30H36N2O8S and a molecular weight of 584.69 g/mol. Its IUPAC name is N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide
PubChem CID57114259
Molecular FormulaC30H36N2O8S
Molecular Weight584.69 g/mol
Exact Mass584.22
IUPAC NameN'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide
SMILESCOc1cc(C2=C(NNS(=O)(=O)c3ccc(C)cc3)C(c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C30H36N2O8S/c1-18-8-10-21(11-9-18)41(33,34)32-31-28-22(19-14-24(35-2)29(39-6)25(15-19)36-3)12-13-23(28)20-16-26(37-4)30(40-7)27(17-20)38-5/h8-11,14-17,22,31-32H,12-13H2,1-7H3
InChIKeyWQGGJYGYKKGKMV-UHFFFAOYSA-N
XLogP4.82
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide?
The IUPAC name of N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide (CID 57114259) is N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide.
What is the SMILES notation for N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide?
The canonical SMILES for N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide is COc1cc(C2=C(NNS(=O)(=O)c3ccc(C)cc3)C(c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.
What is the InChIKey of N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide?
The InChIKey is WQGGJYGYKKGKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O8S/c1-18-8-10-21(11-9-18)41(33,34)32-31-28-22(19-14-24(35-2)29(39-6)25(15-19)36-3)12-13-23(28)20-16-26(37-4)30(40-7)27(17-20)38-5/h8-11,14-17,22,31-32H,12-13H2,1-7H3.
What are the key properties of N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide?
N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide has a molecular weight of 584.69 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 57114259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).