N,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide

C17H19N3O5S — CID 2199717

IUPACN,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(C)C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H19N3O5S/c1-13-7-9-16(10-8-13)26(24,25)19(12-17(21)18(2)3)14-5-4-6-15(11-14)20(22)23/h4-11H,12H2,1-3H3
InChIKeyHYBHWBKKSFWXKP-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.19
Rot. Bonds6

About N,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide

N,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide (PubChem CID 2199717) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide
PubChem CID2199717
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(C)C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H19N3O5S/c1-13-7-9-16(10-8-13)26(24,25)19(12-17(21)18(2)3)14-5-4-6-15(11-14)20(22)23/h4-11H,12H2,1-3H3
InChIKeyHYBHWBKKSFWXKP-UHFFFAOYSA-N
XLogP2.19
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
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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Related Compounds

N-(4-(((4-Methylphenyl)sulfonyl)amino)-3-nitrophenyl)acetamide
CID 3091011
N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1339985
N-hydroxy-2-[(4-methylphenyl)sulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 44312197
N-Hydroxy-2-[(2-nitro-benzyl)-(toluene-4-sulfonyl)-amino]-propionamide
CID 44312316
N,N-Diethyl-2-[(4-ethyl-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 10475401
N,N-Diethyl-2-[(toluene-2-sulfonyl)-p-tolyl-amino]-acetamide
CID 44581169
N,N-Diethyl-2-[(toluene-3-sulfonyl)-p-tolyl-amino]-acetamide
CID 44581172
N~2~-[(4-methylphenyl)sulfonyl]-N~1~-(3-nitrophenyl)glycinamide
CID 893116
2-[Benzenesulfonyl-(3-nitro-phenyl)-amino]-N-(4-methyl-benzyl)-acetamide
CID 1016301
4-methyl-N-(4-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1122678
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
CID 1320248
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide
CID 1337443

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide (CID 2199717) is N,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide?
The InChIKey is HYBHWBKKSFWXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-13-7-9-16(10-8-13)26(24,25)19(12-17(21)18(2)3)14-5-4-6-15(11-14)20(22)23/h4-11H,12H2,1-3H3.
What are the key properties of N,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide?
N,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide has a molecular weight of 377.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 2199717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).