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

C19H20BrN5O5S — CID 6865199

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20BrN5O5S/c20-16-5-7-17(8-6-16)31(29,30)24-11-9-23(10-12-24)14-19(26)22-21-13-15-3-1-2-4-18(15)25(27)28/h1-8,13H,9-12,14H2,(H,22,26)/b21-13+
InChIKeyQETBBGJEJJEQBV-FYJGNVAPSA-N
MW510.37 g/mol
LogP1.81
Rot. Bonds7

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

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 6865199) has the molecular formula C19H20BrN5O5S and a molecular weight of 510.37 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
PubChem CID6865199
Molecular FormulaC19H20BrN5O5S
Molecular Weight510.37 g/mol
Exact Mass509.04
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20BrN5O5S/c20-16-5-7-17(8-6-16)31(29,30)24-11-9-23(10-12-24)14-19(26)22-21-13-15-3-1-2-4-18(15)25(27)28/h1-8,13H,9-12,14H2,(H,22,26)/b21-13+
InChIKeyQETBBGJEJJEQBV-FYJGNVAPSA-N
XLogP1.81
TPSA125.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 1421331
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-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 126228664
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
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide
CID 42991453
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6862775
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135641646
2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3595906
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 4007814
2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6140963

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide (CID 6865199) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide is O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is QETBBGJEJJEQBV-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H20BrN5O5S/c20-16-5-7-17(8-6-16)31(29,30)24-11-9-23(10-12-24)14-19(26)22-21-13-15-3-1-2-4-18(15)25(27)28/h1-8,13H,9-12,14H2,(H,22,26)/b21-13+.
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 510.37 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6865199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).