3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide

C18H22N4O5S — CID 24661959

IUPAC3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(NC(=O)CC(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O5S/c1-12(2)10-18(23)21-14-6-4-13(5-7-14)20-16-9-8-15(28(26,27)19-3)11-17(16)22(24)25/h4-9,11-12,19-20H,10H2,1-3H3,(H,21,23)
InChIKeyXELCNUCXLHKOSD-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.23
Rot. Bonds8

About 3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide

3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide (PubChem CID 24661959) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide
PubChem CID24661959
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(NC(=O)CC(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O5S/c1-12(2)10-18(23)21-14-6-4-13(5-7-14)20-16-9-8-15(28(26,27)19-3)11-17(16)22(24)25/h4-9,11-12,19-20H,10H2,1-3H3,(H,21,23)
InChIKeyXELCNUCXLHKOSD-UHFFFAOYSA-N
XLogP3.23
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
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

Sulfanitran
CID 5334
Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide
CID 3854043
N-(4-((4-(methylsulfonyl)-2,6-dinitrophenyl)amino)phenyl)acetamide
CID 4400416
CB29 (derivative 14)
CID 28020013
CB29 (derivative 2)
CID 8852567
CB29 (derivative 19)
CID 17560769
CB29 (derivative 12)
CID 28020008
N-[4-[(2-nitrophenyl)sulfamoyl]phenyl]acetamide
CID 346529
N,N-Bis-(3-dimethylamino-propyl)-3-[4-(2,2-diphenyl-ethylamino)-3-nitro-benzenesulfonylamino]-propionamide
CID 11422305
N-(4-fluorophenyl)-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 15945392
2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide
CID 24818276

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide (CID 24661959) is 3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide is CNS(=O)(=O)c1ccc(Nc2ccc(NC(=O)CC(C)C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide?
The InChIKey is XELCNUCXLHKOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-12(2)10-18(23)21-14-6-4-13(5-7-14)20-16-9-8-15(28(26,27)19-3)11-17(16)22(24)25/h4-9,11-12,19-20H,10H2,1-3H3,(H,21,23).
What are the key properties of 3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide?
3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide has a molecular weight of 406.46 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[4-(methylsulfamoyl)-2-nitroanilino]phenyl]butanamide is sourced from PubChem (CID 24661959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).