(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide

C14H19N3O5S — CID 9274354

IUPAC(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide
SMILESC[C@@H](Nc1cccc([N+](=O)[O-])c1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19N3O5S/c1-10(15-11-4-3-5-12(8-11)17(19)20)14(18)16(2)13-6-7-23(21,22)9-13/h3-5,8,10,13,15H,6-7,9H2,1-2H3/t10-,13+/m1/s1
InChIKeyDBZKNURTTJTFKB-MFKMUULPSA-N
MW341.39 g/mol
LogP1.04
Rot. Bonds5

About (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide (PubChem CID 9274354) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide
PubChem CID9274354
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide
SMILESC[C@@H](Nc1cccc([N+](=O)[O-])c1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19N3O5S/c1-10(15-11-4-3-5-12(8-11)17(19)20)14(18)16(2)13-6-7-23(21,22)9-13/h3-5,8,10,13,15H,6-7,9H2,1-2H3/t10-,13+/m1/s1
InChIKeyDBZKNURTTJTFKB-MFKMUULPSA-N
XLogP1.04
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.04
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'}

Analyze (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 167811081
(2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide
CID 46931046
2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 55434276
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 7260394
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 7504102
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
CID 7462537
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 124824463
(2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 35960266
2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 112683085
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide
CID 41144914

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide?
The IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide (CID 9274354) is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide.
What is the SMILES notation for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide?
The canonical SMILES for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide is C[C@@H](Nc1cccc([N+](=O)[O-])c1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide?
The InChIKey is DBZKNURTTJTFKB-MFKMUULPSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-10(15-11-4-3-5-12(8-11)17(19)20)14(18)16(2)13-6-7-23(21,22)9-13/h3-5,8,10,13,15H,6-7,9H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide?
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide has a molecular weight of 341.39 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide is sourced from PubChem (CID 9274354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).