2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide

C20H23BrN4O4S — CID 6862775

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C20H23BrN4O4S/c1-29-18-4-2-3-16(13-18)14-22-23-20(26)15-24-9-11-25(12-10-24)30(27,28)19-7-5-17(21)6-8-19/h2-8,13-14H,9-12,15H2,1H3,(H,23,26)/b22-14+
InChIKeyRHUPTFGCSCKHFY-HYARGMPZSA-N
MW495.40 g/mol
LogP1.91
Rot. Bonds7

About 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 6862775) has the molecular formula C20H23BrN4O4S and a molecular weight of 495.40 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
PubChem CID6862775
Molecular FormulaC20H23BrN4O4S
Molecular Weight495.40 g/mol
Exact Mass494.06
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C20H23BrN4O4S/c1-29-18-4-2-3-16(13-18)14-22-23-20(26)15-24-9-11-25(12-10-24)30(27,28)19-7-5-17(21)6-8-19/h2-8,13-14H,9-12,15H2,1H3,(H,23,26)/b22-14+
InChIKeyRHUPTFGCSCKHFY-HYARGMPZSA-N
XLogP1.91
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
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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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 3399338
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 1417439
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884439
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6865199
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide
CID 51057178
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135841811
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 6865338
N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1388948
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 3241108
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 1421331
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135641646
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 6184101

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide (CID 6862775) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide is COc1cccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is RHUPTFGCSCKHFY-HYARGMPZSA-N. The full InChI is InChI=1S/C20H23BrN4O4S/c1-29-18-4-2-3-16(13-18)14-22-23-20(26)15-24-9-11-25(12-10-24)30(27,28)19-7-5-17(21)6-8-19/h2-8,13-14H,9-12,15H2,1H3,(H,23,26)/b22-14+.
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 495.40 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6862775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).