2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide

C25H28N4O5S — CID 46559978

IUPAC2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CC(=O)NC(C)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H28N4O5S/c1-18-7-10-23(29(31)32)16-24(18)35(33,34)28-13-11-27(12-14-28)17-25(30)26-19(2)21-9-8-20-5-3-4-6-22(20)15-21/h3-10,15-16,19H,11-14,17H2,1-2H3,(H,26,30)
InChIKeyWPKDXJDKUIQXEG-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.24
Rot. Bonds7

About 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide

2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide (PubChem CID 46559978) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide
PubChem CID46559978
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CC(=O)NC(C)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H28N4O5S/c1-18-7-10-23(29(31)32)16-24(18)35(33,34)28-13-11-27(12-14-28)17-25(30)26-19(2)21-9-8-20-5-3-4-6-22(20)15-21/h3-10,15-16,19H,11-14,17H2,1-2H3,(H,26,30)
InChIKeyWPKDXJDKUIQXEG-UHFFFAOYSA-N
XLogP3.24
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(1-naphthalen-2-ylethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 55353679
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46559984
N-(1-naphthalen-2-ylethyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 46801213
N-[(1S)-1-naphthalen-2-ylethyl]-2-[4,7,10-tris[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 102115111
N-[(1S)-1-naphthalen-2-ylethyl]-2-(6-nitro-2-oxoquinolin-1-yl)acetamide
CID 100712098
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577483
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655724
2-[4,7-bis[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 100946770
2-methyl-N-[(1R)-1-naphthalen-2-ylethyl]-5-nitrobenzamide
CID 46178562
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8730834
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 8730839

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide?
The IUPAC name of 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide (CID 46559978) is 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide?
The canonical SMILES for 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CC(=O)NC(C)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide?
The InChIKey is WPKDXJDKUIQXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-18-7-10-23(29(31)32)16-24(18)35(33,34)28-13-11-27(12-14-28)17-25(30)26-19(2)21-9-8-20-5-3-4-6-22(20)15-21/h3-10,15-16,19H,11-14,17H2,1-2H3,(H,26,30).
What are the key properties of 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide?
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide has a molecular weight of 496.59 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide is sourced from PubChem (CID 46559978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).