N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide

C11H14N2O5S — CID 118665816

IUPACN,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide
SMILESCC(C(=O)N(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5S/c1-8(11(14)12(2)3)19(17,18)10-6-4-5-9(7-10)13(15)16/h4-8H,1-3H3
InChIKeyZQBJTELPRVEMEY-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.85
Rot. Bonds4

About N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide

N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide (PubChem CID 118665816) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide
PubChem CID118665816
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC NameN,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide
SMILESCC(C(=O)N(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5S/c1-8(11(14)12(2)3)19(17,18)10-6-4-5-9(7-10)13(15)16/h4-8H,1-3H3
InChIKeyZQBJTELPRVEMEY-UHFFFAOYSA-N
XLogP0.85
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.85
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

(2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 2463157
(2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid
CID 88641735
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
3-nitrobenzenesulfonic acid
CID 7387
N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride
CID 12815764
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
2-(4-aminophenyl)sulfonyl-N,N-dimethylpropanamide
CID 61368602
azane;3-nitrobenzenesulfonic acid
CID 158094440
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
silver 3-nitrobenzenesulfonate
CID 139842266

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide?
The IUPAC name of N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide (CID 118665816) is N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide.
What is the SMILES notation for N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide?
The canonical SMILES for N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide is CC(C(=O)N(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide?
The InChIKey is ZQBJTELPRVEMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-8(11(14)12(2)3)19(17,18)10-6-4-5-9(7-10)13(15)16/h4-8H,1-3H3.
What are the key properties of N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide?
N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide has a molecular weight of 286.31 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide is sourced from PubChem (CID 118665816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).