N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide

C20H23BrN4O4S — CID 135841811

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cc(Br)ccc3O)CC2)cc1
InChIInChI=1S/C20H23BrN4O4S/c1-15-2-5-18(6-3-15)30(28,29)25-10-8-24(9-11-25)14-20(27)23-22-13-16-12-17(21)4-7-19(16)26/h2-7,12-13,26H,8-11,14H2,1H3,(H,23,27)/b22-13+
InChIKeyLFNWVKTYRXPYQA-LPYMAVHISA-N
MW495.40 g/mol
LogP1.92
Rot. Bonds6

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 135841811) has the molecular formula C20H23BrN4O4S and a molecular weight of 495.40 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID135841811
Molecular FormulaC20H23BrN4O4S
Molecular Weight495.40 g/mol
Exact Mass494.06
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cc(Br)ccc3O)CC2)cc1
InChIInChI=1S/C20H23BrN4O4S/c1-15-2-5-18(6-3-15)30(28,29)25-10-8-24(9-11-25)14-20(27)23-22-13-16-12-17(21)4-7-19(16)26/h2-7,12-13,26H,8-11,14H2,1H3,(H,23,27)/b22-13+
InChIKeyLFNWVKTYRXPYQA-LPYMAVHISA-N
XLogP1.92
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135641646
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 136688596
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1039252
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135641651
4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3899122
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 6865338
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 1421331
N-(4-bromo-2-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 27174526
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 3643397
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6865199
N-(4-bromophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655466
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6862775

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 135841811) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cc(Br)ccc3O)CC2)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is LFNWVKTYRXPYQA-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23BrN4O4S/c1-15-2-5-18(6-3-15)30(28,29)25-10-8-24(9-11-25)14-20(27)23-22-13-16-12-17(21)4-7-19(16)26/h2-7,12-13,26H,8-11,14H2,1H3,(H,23,27)/b22-13+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 495.40 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 135841811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).