(3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide

C13H16F2IN2O4PS — CID 170360887

IUPAC(3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide
SMILESN[C@@H]1COCC[C@@H]1C(=O)N(I)c1cccc(S(=O)(=O)C(F)(F)P)c1
InChIInChI=1S/C13H16F2IN2O4PS/c14-13(15,23)24(20,21)9-3-1-2-8(6-9)18(16)12(19)10-4-5-22-7-11(10)17/h1-3,6,10-11H,4-5,7,17,23H2/t10-,11+/m0/s1
InChIKeyVXVRJXLOGLZBIN-WDEREUQCSA-N
MW492.22 g/mol
LogP1.93
Rot. Bonds4

About (3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide

(3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide (PubChem CID 170360887) has the molecular formula C13H16F2IN2O4PS and a molecular weight of 492.22 g/mol. Its IUPAC name is (3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide
PubChem CID170360887
Molecular FormulaC13H16F2IN2O4PS
Molecular Weight492.22 g/mol
Exact Mass491.96
IUPAC Name(3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide
SMILESN[C@@H]1COCC[C@@H]1C(=O)N(I)c1cccc(S(=O)(=O)C(F)(F)P)c1
InChIInChI=1S/C13H16F2IN2O4PS/c14-13(15,23)24(20,21)9-3-1-2-8(6-9)18(16)12(19)10-4-5-22-7-11(10)17/h1-3,6,10-11H,4-5,7,17,23H2/t10-,11+/m0/s1
InChIKeyVXVRJXLOGLZBIN-WDEREUQCSA-N
XLogP1.93
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide?
The IUPAC name of (3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide (CID 170360887) is (3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide.
What is the SMILES notation for (3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide?
The canonical SMILES for (3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide is N[C@@H]1COCC[C@@H]1C(=O)N(I)c1cccc(S(=O)(=O)C(F)(F)P)c1.
What is the InChIKey of (3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide?
The InChIKey is VXVRJXLOGLZBIN-WDEREUQCSA-N. The full InChI is InChI=1S/C13H16F2IN2O4PS/c14-13(15,23)24(20,21)9-3-1-2-8(6-9)18(16)12(19)10-4-5-22-7-11(10)17/h1-3,6,10-11H,4-5,7,17,23H2/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide?
(3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide has a molecular weight of 492.22 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-amino-N-[3-[difluoro(phosphanyl)methyl]sulfonylphenyl]-N-iodooxane-4-carboxamide is sourced from PubChem (CID 170360887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).