N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C20H23N3O6S — CID 135659552

IUPACN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1O
InChIInChI=1S/C20H23N3O6S/c1-28-17-10-14(11-18(29-2)19(17)24)13-21-22-20(25)15-6-5-7-16(12-15)30(26,27)23-8-3-4-9-23/h5-7,10-13,24H,3-4,8-9H2,1-2H3,(H,22,25)/b21-13+
InChIKeySICSYFOBBMYOEW-FYJGNVAPSA-N
MW433.49 g/mol
LogP1.96
Rot. Bonds7

About N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 135659552) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID135659552
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1O
InChIInChI=1S/C20H23N3O6S/c1-28-17-10-14(11-18(29-2)19(17)24)13-21-22-20(25)15-6-5-7-16(12-15)30(26,27)23-8-3-4-9-23/h5-7,10-13,24H,3-4,8-9H2,1-2H3,(H,22,25)/b21-13+
InChIKeySICSYFOBBMYOEW-FYJGNVAPSA-N
XLogP1.96
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 135659552) is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is SICSYFOBBMYOEW-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-28-17-10-14(11-18(29-2)19(17)24)13-21-22-20(25)15-6-5-7-16(12-15)30(26,27)23-8-3-4-9-23/h5-7,10-13,24H,3-4,8-9H2,1-2H3,(H,22,25)/b21-13+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 433.49 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 135659552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).