N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C20H23N3O5S — CID 2517333

IUPACN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCOc1cc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1O
InChIInChI=1S/C20H23N3O5S/c1-2-28-19-12-15(8-9-18(19)24)14-21-22-20(25)16-6-5-7-17(13-16)29(26,27)23-10-3-4-11-23/h5-9,12-14,24H,2-4,10-11H2,1H3,(H,22,25)
InChIKeyXIUCSQKTDOUDLY-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.34
Rot. Bonds7

About N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2517333) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2517333
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCOc1cc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1O
InChIInChI=1S/C20H23N3O5S/c1-2-28-19-12-15(8-9-18(19)24)14-21-22-20(25)16-6-5-7-17(13-16)29(26,27)23-10-3-4-11-23/h5-9,12-14,24H,2-4,10-11H2,1H3,(H,22,25)
InChIKeyXIUCSQKTDOUDLY-UHFFFAOYSA-N
XLogP2.34
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2517333) is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is CCOc1cc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1O.
What is the InChIKey of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is XIUCSQKTDOUDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-2-28-19-12-15(8-9-18(19)24)14-21-22-20(25)16-6-5-7-17(13-16)29(26,27)23-10-3-4-11-23/h5-9,12-14,24H,2-4,10-11H2,1H3,(H,22,25).
What are the key properties of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 417.49 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2517333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).