N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C19H21N3O5S — CID 6907604

IUPACN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1O
InChIInChI=1S/C19H21N3O5S/c1-27-18-8-7-14(11-17(18)23)13-20-21-19(24)15-5-4-6-16(12-15)28(25,26)22-9-2-3-10-22/h4-8,11-13,23H,2-3,9-10H2,1H3,(H,21,24)/b20-13+
InChIKeyKEICYBVQMBWHCA-DEDYPNTBSA-N
MW403.46 g/mol
LogP1.95
Rot. Bonds6

About N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 6907604) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID6907604
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1O
InChIInChI=1S/C19H21N3O5S/c1-27-18-8-7-14(11-17(18)23)13-20-21-19(24)15-5-4-6-16(12-15)28(25,26)22-9-2-3-10-22/h4-8,11-13,23H,2-3,9-10H2,1H3,(H,21,24)/b20-13+
InChIKeyKEICYBVQMBWHCA-DEDYPNTBSA-N
XLogP1.95
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 6907604) is N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1O.
What is the InChIKey of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is KEICYBVQMBWHCA-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-27-18-8-7-14(11-17(18)23)13-20-21-19(24)15-5-4-6-16(12-15)28(25,26)22-9-2-3-10-22/h4-8,11-13,23H,2-3,9-10H2,1H3,(H,21,24)/b20-13+.
What are the key properties of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 403.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 6907604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).