2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

C18H22N4O5S2 — CID 30028187

IUPAC2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nc1
InChIInChI=1S/C18H22N4O5S2/c1-4-21(5-2)29(26,27)15-8-9-18(19-11-15)28-12-17(23)20-16-10-14(22(24)25)7-6-13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,23)
InChIKeyAVPDQCJNHGYSLV-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.06
Rot. Bonds9

About 2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 30028187) has the molecular formula C18H22N4O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID30028187
Molecular FormulaC18H22N4O5S2
Molecular Weight438.53 g/mol
Exact Mass438.10
IUPAC Name2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nc1
InChIInChI=1S/C18H22N4O5S2/c1-4-21(5-2)29(26,27)15-8-9-18(19-11-15)28-12-17(23)20-16-10-14(22(24)25)7-6-13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,23)
InChIKeyAVPDQCJNHGYSLV-UHFFFAOYSA-N
XLogP3.06
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
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

N-(2-methylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 124594955
2-[benzenesulfonyl(ethyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2231731
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 45372368
N-carbamoyl-2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide
CID 30028161
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 24631030
3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 78783898
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753459
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7594047
N-(2-cyanophenyl)-3-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide
CID 24589582
2-chloro-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 3606084
N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117298

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 30028187) is 2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is CCN(CC)S(=O)(=O)c1ccc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nc1.
What is the InChIKey of 2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is AVPDQCJNHGYSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S2/c1-4-21(5-2)29(26,27)15-8-9-18(19-11-15)28-12-17(23)20-16-10-14(22(24)25)7-6-13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,23).
What are the key properties of 2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 438.53 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 30028187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).