4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide

C19H21N5O6S — CID 15995999

IUPAC4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H21N5O6S/c20-19(26)14-4-6-15(7-5-14)21-18(25)13-22-8-10-23(11-9-22)31(29,30)17-3-1-2-16(12-17)24(27)28/h1-7,12H,8-11,13H2,(H2,20,26)(H,21,25)
InChIKeyQNDBCUGAZAUTLX-UHFFFAOYSA-N
MW447.47 g/mol
LogP0.64
Rot. Bonds7

About 4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide

4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide (PubChem CID 15995999) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide
PubChem CID15995999
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H21N5O6S/c20-19(26)14-4-6-15(7-5-14)21-18(25)13-22-8-10-23(11-9-22)31(29,30)17-3-1-2-16(12-17)24(27)28/h1-7,12H,8-11,13H2,(H2,20,26)(H,21,25)
InChIKeyQNDBCUGAZAUTLX-UHFFFAOYSA-N
XLogP0.64
TPSA155.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 3929421
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 29156941
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
N-(4-chloro-3-nitrophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27185867
3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 15993096
N-(3-fluorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4824691
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 18192065
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 1417439
N-(4-acetylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197196
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 4687464

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide (CID 15995999) is 4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide?
The InChIKey is QNDBCUGAZAUTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S/c20-19(26)14-4-6-15(7-5-14)21-18(25)13-22-8-10-23(11-9-22)31(29,30)17-3-1-2-16(12-17)24(27)28/h1-7,12H,8-11,13H2,(H2,20,26)(H,21,25).
What are the key properties of 4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide?
4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide has a molecular weight of 447.47 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide is sourced from PubChem (CID 15995999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).