3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide

C31H35N11O6S — CID 135535805

IUPAC3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)C1=CC(=C(c2cc(/C=N/n3nnnc3C)ccc2O)c2cc(/C=N/n3nnnc3C)ccc2O)CC=C1
InChIInChI=1S/C31H35N11O6S/c1-21-34-36-38-41(21)32-19-23-8-10-29(43)27(16-23)31(28-17-24(9-11-30(28)44)20-33-42-22(2)35-37-39-42)25-6-5-7-26(18-25)49(45,46)40(12-14-47-3)13-15-48-4/h5,7-11,16-20,43-44H,6,12-15H2,1-4H3/b32-19+,33-20+
InChIKeyPNYZGAFFQMXMPA-CRDPYYQKSA-N
MW689.76 g/mol
LogP2.02
Rot. Bonds14

About 3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide

3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide (PubChem CID 135535805) has the molecular formula C31H35N11O6S and a molecular weight of 689.76 g/mol. Its IUPAC name is 3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

Compound Name3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide
PubChem CID135535805
Molecular FormulaC31H35N11O6S
Molecular Weight689.76 g/mol
Exact Mass689.25
IUPAC Name3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)C1=CC(=C(c2cc(/C=N/n3nnnc3C)ccc2O)c2cc(/C=N/n3nnnc3C)ccc2O)CC=C1
InChIInChI=1S/C31H35N11O6S/c1-21-34-36-38-41(21)32-19-23-8-10-29(43)27(16-23)31(28-17-24(9-11-30(28)44)20-33-42-22(2)35-37-39-42)25-6-5-7-26(18-25)49(45,46)40(12-14-47-3)13-15-48-4/h5,7-11,16-20,43-44H,6,12-15H2,1-4H3/b32-19+,33-20+
InChIKeyPNYZGAFFQMXMPA-CRDPYYQKSA-N
XLogP2.02
TPSA208.22 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.76
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide?
The IUPAC name of 3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide (CID 135535805) is 3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide.
What is the SMILES notation for 3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide?
The canonical SMILES for 3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide is COCCN(CCOC)S(=O)(=O)C1=CC(=C(c2cc(/C=N/n3nnnc3C)ccc2O)c2cc(/C=N/n3nnnc3C)ccc2O)CC=C1.
What is the InChIKey of 3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide?
The InChIKey is PNYZGAFFQMXMPA-CRDPYYQKSA-N. The full InChI is InChI=1S/C31H35N11O6S/c1-21-34-36-38-41(21)32-19-23-8-10-29(43)27(16-23)31(28-17-24(9-11-30(28)44)20-33-42-22(2)35-37-39-42)25-6-5-7-26(18-25)49(45,46)40(12-14-47-3)13-15-48-4/h5,7-11,16-20,43-44H,6,12-15H2,1-4H3/b32-19+,33-20+.
What are the key properties of 3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide?
3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 689.76 g/mol, XLogP of 2.02, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methylidene]-N,N-bis(2-methoxyethyl)cyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 135535805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).