N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide

C20H23N3O4S — CID 43021951

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O4S/c1-13-6-5-7-14(2)19(13)21-18(24)12-22(4)20(25)15(3)28-17-10-8-16(9-11-17)23(26)27/h5-11,15H,12H2,1-4H3,(H,21,24)
InChIKeyUIXPNLMFZMZNKR-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.79
Rot. Bonds7

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 43021951) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID43021951
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O4S/c1-13-6-5-7-14(2)19(13)21-18(24)12-22(4)20(25)15(3)28-17-10-8-16(9-11-17)23(26)27/h5-11,15H,12H2,1-4H3,(H,21,24)
InChIKeyUIXPNLMFZMZNKR-UHFFFAOYSA-N
XLogP3.79
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.79
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-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 134061563
N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 51174811
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide
CID 17406719
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393094
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393101
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
(2S)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,4-dimethylpentanamide;hydrochloride
CID 119683142
N-(2-ethyl-6-methylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2553207
(2S)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 119683115
N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22780289
2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222609

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide (CID 43021951) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is UIXPNLMFZMZNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-13-6-5-7-14(2)19(13)21-18(24)12-22(4)20(25)15(3)28-17-10-8-16(9-11-17)23(26)27/h5-11,15H,12H2,1-4H3,(H,21,24).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 401.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 43021951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).