(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide

C13H17IN2O3S — CID 9431005

IUPAC(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide
SMILESC[C@@H](Nc1ccc(I)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17IN2O3S/c1-9(15-11-4-2-10(14)3-5-11)13(17)16-12-6-7-20(18,19)8-12/h2-5,9,12,15H,6-8H2,1H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyHZOYAOVOJHNPIE-SKDRFNHKSA-N
MW408.26 g/mol
LogP1.39
Rot. Bonds4

About (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide (PubChem CID 9431005) has the molecular formula C13H17IN2O3S and a molecular weight of 408.26 g/mol. Its IUPAC name is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide
PubChem CID9431005
Molecular FormulaC13H17IN2O3S
Molecular Weight408.26 g/mol
Exact Mass408.00
IUPAC Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide
SMILESC[C@@H](Nc1ccc(I)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17IN2O3S/c1-9(15-11-4-2-10(14)3-5-11)13(17)16-12-6-7-20(18,19)8-12/h2-5,9,12,15H,6-8H2,1H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyHZOYAOVOJHNPIE-SKDRFNHKSA-N
XLogP1.39
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-bromoanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 9273781
N-cyclopropyl-2-(4-iodoanilino)propanamide
CID 43086001
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide
CID 40809505
(2S)-2-(dibenzofuran-2-ylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 40954290
2-(4-iodoanilino)-N-methylpropanamide
CID 43086006
N-cyclopropyl-2-(4-methylanilino)propanamide
CID 43085895
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide
CID 75117772
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718279
(2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 95282350
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide?
The IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide (CID 9431005) is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide.
What is the SMILES notation for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide?
The canonical SMILES for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide is C[C@@H](Nc1ccc(I)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide?
The InChIKey is HZOYAOVOJHNPIE-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H17IN2O3S/c1-9(15-11-4-2-10(14)3-5-11)13(17)16-12-6-7-20(18,19)8-12/h2-5,9,12,15H,6-8H2,1H3,(H,16,17)/t9-,12+/m1/s1.
What are the key properties of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide?
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide has a molecular weight of 408.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide is sourced from PubChem (CID 9431005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).