2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide

C22H31N5O5S — CID 4841596

IUPAC2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)c1ccc(S(=O)(=O)NCCCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H31N5O5S/c1-16-8-6-9-17(2)22(16)24-21(28)15-26(5)19-11-10-18(14-20(19)27(29)30)33(31,32)23-12-7-13-25(3)4/h6,8-11,14,23H,7,12-13,15H2,1-5H3,(H,24,28)
InChIKeyYMNWQMOZXCWMIV-UHFFFAOYSA-N
MW477.59 g/mol
LogP2.52
Rot. Bonds11

About 2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide

2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 4841596) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide
PubChem CID4841596
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Name2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)c1ccc(S(=O)(=O)NCCCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H31N5O5S/c1-16-8-6-9-17(2)22(16)24-21(28)15-26(5)19-11-10-18(14-20(19)27(29)30)33(31,32)23-12-7-13-25(3)4/h6,8-11,14,23H,7,12-13,15H2,1-5H3,(H,24,28)
InChIKeyYMNWQMOZXCWMIV-UHFFFAOYSA-N
XLogP2.52
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylphenyl)-2-(N-methyl-2-nitro-4-sulfamoylanilino)acetamide
CID 18281198
N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide
CID 26454011
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
2-(4-chloro-N-methyl-2-nitroanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 9185746
N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82846438
N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 55346987
N-(2,6-dimethylphenyl)-2-[methyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide
CID 9195246
N-(2,6-dimethylphenyl)-2-(3-methoxy-N-methyl-4-nitroanilino)acetamide
CID 133334396
4-[(4-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
CID 11235673
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide
CID 9110807

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide (CID 4841596) is 2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN(C)c1ccc(S(=O)(=O)NCCCN(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is YMNWQMOZXCWMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-16-8-6-9-17(2)22(16)24-21(28)15-26(5)19-11-10-18(14-20(19)27(29)30)33(31,32)23-12-7-13-25(3)4/h6,8-11,14,23H,7,12-13,15H2,1-5H3,(H,24,28).
What are the key properties of 2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 477.59 g/mol, XLogP of 2.52, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 4841596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).