2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide

C12H16N2O5S — CID 47295985

IUPAC2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(=O)C(C)(C)C
InChIInChI=1S/C12H16N2O5S/c1-8-7-9(14(16)17)5-6-10(8)20(18,19)13-11(15)12(2,3)4/h5-7H,1-4H3,(H,13,15)
InChIKeySOMZSAZBIGPUTJ-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.75
Rot. Bonds3

About 2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide

2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide (PubChem CID 47295985) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
PubChem CID47295985
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(=O)C(C)(C)C
InChIInChI=1S/C12H16N2O5S/c1-8-7-9(14(16)17)5-6-10(8)20(18,19)13-11(15)12(2,3)4/h5-7H,1-4H3,(H,13,15)
InChIKeySOMZSAZBIGPUTJ-UHFFFAOYSA-N
XLogP1.75
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.75
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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Related Compounds

N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide
CID 60526441
N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide
CID 87022872
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679
(1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide
CID 94551587
azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
methyl 2-methyl-4-nitrobenzenesulfonate
CID 163476043

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide?
The IUPAC name of 2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide (CID 47295985) is 2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide.
What is the SMILES notation for 2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide?
The canonical SMILES for 2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide?
The InChIKey is SOMZSAZBIGPUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8-7-9(14(16)17)5-6-10(8)20(18,19)13-11(15)12(2,3)4/h5-7H,1-4H3,(H,13,15).
What are the key properties of 2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide?
2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide has a molecular weight of 300.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide is sourced from PubChem (CID 47295985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).