N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide

C20H22BrN3O5S — CID 135519902

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc(Br)c1O
InChIInChI=1S/C20H22BrN3O5S/c1-29-18-11-14(10-17(21)19(18)25)13-22-23-20(26)15-6-5-7-16(12-15)30(27,28)24-8-3-2-4-9-24/h5-7,10-13,25H,2-4,8-9H2,1H3,(H,23,26)/b22-13+
InChIKeyVGPSROPZQINQSN-LPYMAVHISA-N
MW496.38 g/mol
LogP3.10
Rot. Bonds6

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 135519902) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID135519902
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc(Br)c1O
InChIInChI=1S/C20H22BrN3O5S/c1-29-18-11-14(10-17(21)19(18)25)13-22-23-20(26)15-6-5-7-16(12-15)30(27,28)24-8-3-2-4-9-24/h5-7,10-13,25H,2-4,8-9H2,1H3,(H,23,26)/b22-13+
InChIKeyVGPSROPZQINQSN-LPYMAVHISA-N
XLogP3.10
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 53.10
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-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide (CID 135519902) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is VGPSROPZQINQSN-LPYMAVHISA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-29-18-11-14(10-17(21)19(18)25)13-22-23-20(26)15-6-5-7-16(12-15)30(27,28)24-8-3-2-4-9-24/h5-7,10-13,25H,2-4,8-9H2,1H3,(H,23,26)/b22-13+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 496.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 135519902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).