2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide

C11H11Cl3N2O5S — CID 163124215

IUPAC2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide
SMILESCC(=O)N[C@@H](CSc1c([NH+]([O-])O)cc(Cl)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C11H11Cl3N2O5S/c1-4(17)15-6(11(18)19)3-22-10-7(16(20)21)2-5(12)8(13)9(10)14/h2,6,16,20H,3H2,1H3,(H,15,17)(H,18,19)/t6-/m0/s1
InChIKeyCQGKQCRKPKLWMH-LURJTMIESA-N
MW389.64 g/mol
LogP1.73
Rot. Bonds6

About 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide

2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide (PubChem CID 163124215) has the molecular formula C11H11Cl3N2O5S and a molecular weight of 389.64 g/mol. Its IUPAC name is 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide
PubChem CID163124215
Molecular FormulaC11H11Cl3N2O5S
Molecular Weight389.64 g/mol
Exact Mass387.95
IUPAC Name2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide
SMILESCC(=O)N[C@@H](CSc1c([NH+]([O-])O)cc(Cl)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C11H11Cl3N2O5S/c1-4(17)15-6(11(18)19)3-22-10-7(16(20)21)2-5(12)8(13)9(10)14/h2,6,16,20H,3H2,1H3,(H,15,17)(H,18,19)/t6-/m0/s1
InChIKeyCQGKQCRKPKLWMH-LURJTMIESA-N
XLogP1.73
TPSA114.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.64
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide (CID 163124215) is 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide is CC(=O)N[C@@H](CSc1c([NH+]([O-])O)cc(Cl)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide?
The InChIKey is CQGKQCRKPKLWMH-LURJTMIESA-N. The full InChI is InChI=1S/C11H11Cl3N2O5S/c1-4(17)15-6(11(18)19)3-22-10-7(16(20)21)2-5(12)8(13)9(10)14/h2,6,16,20H,3H2,1H3,(H,15,17)(H,18,19)/t6-/m0/s1.
What are the key properties of 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide?
2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide has a molecular weight of 389.64 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163124215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).