N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide

C17H19N3O5S — CID 110824430

IUPACN,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1NCC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H19N3O5S/c1-12-7-8-14(20(22)23)10-16(12)18-11-17(21)13-5-4-6-15(9-13)26(24,25)19(2)3/h4-10,18H,11H2,1-3H3
InChIKeyUMWHKXIOMUVYAT-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.45
Rot. Bonds7

About N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide

N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide (PubChem CID 110824430) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide
PubChem CID110824430
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1NCC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H19N3O5S/c1-12-7-8-14(20(22)23)10-16(12)18-11-17(21)13-5-4-6-15(9-13)26(24,25)19(2)3/h4-10,18H,11H2,1-3H3
InChIKeyUMWHKXIOMUVYAT-UHFFFAOYSA-N
XLogP2.45
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
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,N-dimethyl-3-[2-(2-methylanilino)acetyl]benzenesulfonamide
CID 110824385
ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825083
N,N-dimethyl-3-[2-(4-methylanilino)acetyl]benzenesulfonamide
CID 110824384
3-[2-(3-chloro-4-methylanilino)acetyl]-N,N-dimethylbenzenesulfonamide
CID 110824420
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroanilino)acetamide
CID 9081630
N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzamide
CID 9093681
3-(dimethylsulfamoyl)-N-(2-methylphenyl)benzamide
CID 2221549
2-(2-methyl-5-nitroanilino)-N-propylacetamide
CID 32894813
2-[5-(dimethylsulfamoyl)-2-methylanilino]-N-(4-methylphenyl)acetamide
CID 9100484
N-(3-chloro-4-cyanophenyl)-2-[5-(dimethylsulfamoyl)-2-methylanilino]acetamide
CID 9100613
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetate
CID 2456562
N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide
CID 47145443

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide (CID 110824430) is N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1NCC(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide?
The InChIKey is UMWHKXIOMUVYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-12-7-8-14(20(22)23)10-16(12)18-11-17(21)13-5-4-6-15(9-13)26(24,25)19(2)3/h4-10,18H,11H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide?
N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide has a molecular weight of 377.42 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-(2-methyl-5-nitroanilino)acetyl]benzenesulfonamide is sourced from PubChem (CID 110824430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).