2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide

C23H31N5O5S — CID 55370441

IUPAC2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCN(CC(=O)NC(C)C)CC3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C23H31N5O5S/c1-16(2)24-23(29)15-26-9-11-27(12-10-26)21-8-6-19(14-22(21)28(30)31)34(32,33)25-20-7-5-17(3)13-18(20)4/h5-8,13-14,16,25H,9-12,15H2,1-4H3,(H,24,29)
InChIKeyIHJAONWZYWIYTN-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.66
Rot. Bonds8

About 2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 55370441) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID55370441
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Name2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCN(CC(=O)NC(C)C)CC3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C23H31N5O5S/c1-16(2)24-23(29)15-26-9-11-27(12-10-26)21-8-6-19(14-22(21)28(30)31)34(32,33)25-20-7-5-17(3)13-18(20)4/h5-8,13-14,16,25H,9-12,15H2,1-4H3,(H,24,29)
InChIKeyIHJAONWZYWIYTN-UHFFFAOYSA-N
XLogP2.66
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.66
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

3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054200
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766496
N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide
CID 52910102
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213
2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide
CID 97069813
N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide
CID 43010335
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 35788800
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 36731145
4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30041128
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370215
3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054188

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 55370441) is 2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide is Cc1ccc(NS(=O)(=O)c2ccc(N3CCN(CC(=O)NC(C)C)CC3)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is IHJAONWZYWIYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-16(2)24-23(29)15-26-9-11-27(12-10-26)21-8-6-19(14-22(21)28(30)31)34(32,33)25-20-7-5-17(3)13-18(20)4/h5-8,13-14,16,25H,9-12,15H2,1-4H3,(H,24,29).
What are the key properties of 2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 489.60 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 55370441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).