2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide

C21H26N4O5S — CID 97069813

IUPAC2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCCC[C@H]3CC(N)=O)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H26N4O5S/c1-14-6-8-18(15(2)11-14)23-31(29,30)17-7-9-19(20(13-17)25(27)28)24-10-4-3-5-16(24)12-21(22)26/h6-9,11,13,16,23H,3-5,10,12H2,1-2H3,(H2,22,26)/t16-/m0/s1
InChIKeyPLQHRZIVONFFIZ-INIZCTEOSA-N
MW446.53 g/mol
LogP3.25
Rot. Bonds7

About 2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide

2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide (PubChem CID 97069813) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide
PubChem CID97069813
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCCC[C@H]3CC(N)=O)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H26N4O5S/c1-14-6-8-18(15(2)11-14)23-31(29,30)17-7-9-19(20(13-17)25(27)28)24-10-4-3-5-16(24)12-21(22)26/h6-9,11,13,16,23H,3-5,10,12H2,1-2H3,(H2,22,26)/t16-/m0/s1
InChIKeyPLQHRZIVONFFIZ-INIZCTEOSA-N
XLogP3.25
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
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-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide
CID 52910102
2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370441
2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide
CID 129389025
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol
CID 163219842
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727
4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60677769
2-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355845
N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide
CID 52736259
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide
CID 169371095
N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115316991

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide?
The IUPAC name of 2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide (CID 97069813) is 2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide.
What is the SMILES notation for 2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide?
The canonical SMILES for 2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide is Cc1ccc(NS(=O)(=O)c2ccc(N3CCCC[C@H]3CC(N)=O)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide?
The InChIKey is PLQHRZIVONFFIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-14-6-8-18(15(2)11-14)23-31(29,30)17-7-9-19(20(13-17)25(27)28)24-10-4-3-5-16(24)12-21(22)26/h6-9,11,13,16,23H,3-5,10,12H2,1-2H3,(H2,22,26)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide?
2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide is sourced from PubChem (CID 97069813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).