2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide

C22H20ClN3O5S — CID 2192796

IUPAC2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide
SMILESCc1ccccc1CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O5S/c1-16-5-2-3-6-17(16)14-25(32(30,31)21-11-9-18(23)10-12-21)15-22(27)24-19-7-4-8-20(13-19)26(28)29/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeySXERFIJKQYDJTR-UHFFFAOYSA-N
MW473.94 g/mol
LogP4.39
Rot. Bonds8

About 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide

2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide (PubChem CID 2192796) has the molecular formula C22H20ClN3O5S and a molecular weight of 473.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide
PubChem CID2192796
Molecular FormulaC22H20ClN3O5S
Molecular Weight473.94 g/mol
Exact Mass473.08
IUPAC Name2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide
SMILESCc1ccccc1CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O5S/c1-16-5-2-3-6-17(16)14-25(32(30,31)21-11-9-18(23)10-12-21)15-22(27)24-19-7-4-8-20(13-19)26(28)29/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeySXERFIJKQYDJTR-UHFFFAOYSA-N
XLogP4.39
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide (CID 2192796) is 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide is Cc1ccccc1CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide?
The InChIKey is SXERFIJKQYDJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5S/c1-16-5-2-3-6-17(16)14-25(32(30,31)21-11-9-18(23)10-12-21)15-22(27)24-19-7-4-8-20(13-19)26(28)29/h2-13H,14-15H2,1H3,(H,24,27).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide?
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide has a molecular weight of 473.94 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 2192796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).