N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide

C20H22N4O7S — CID 135757401

IUPACN-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cc(/C=N\NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H22N4O7S/c1-31-18-11-14(10-17(19(18)25)24(27)28)13-21-22-20(26)15-6-5-7-16(12-15)32(29,30)23-8-3-2-4-9-23/h5-7,10-13,25H,2-4,8-9H2,1H3,(H,22,26)/b21-13-
InChIKeyOKNHGRRUYXIWIZ-BKUYFWCQSA-N
MW462.48 g/mol
LogP2.25
Rot. Bonds7

About N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide

N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 135757401) has the molecular formula C20H22N4O7S and a molecular weight of 462.48 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID135757401
Molecular FormulaC20H22N4O7S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC NameN-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cc(/C=N\NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H22N4O7S/c1-31-18-11-14(10-17(19(18)25)24(27)28)13-21-22-20(26)15-6-5-7-16(12-15)32(29,30)23-8-3-2-4-9-23/h5-7,10-13,25H,2-4,8-9H2,1H3,(H,22,26)/b21-13-
InChIKeyOKNHGRRUYXIWIZ-BKUYFWCQSA-N
XLogP2.25
TPSA151.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589477
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589241
3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135673815
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135622247
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818915
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8972352
N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
N-[(2,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589258
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5099990
N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907579
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide (CID 135757401) is N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is COc1cc(/C=N\NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is OKNHGRRUYXIWIZ-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H22N4O7S/c1-31-18-11-14(10-17(19(18)25)24(27)28)13-21-22-20(26)15-6-5-7-16(12-15)32(29,30)23-8-3-2-4-9-23/h5-7,10-13,25H,2-4,8-9H2,1H3,(H,22,26)/b21-13-.
What are the key properties of N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 462.48 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 135757401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).