[(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium

C13H15Cl3N3O5S+ — CID 23309106

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium
SMILESO=C(N[C@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14Cl3N3O5S/c14-13(15,16)12(17-8-5-6-25(23,24)7-8)18-11(20)9-3-1-2-4-10(9)19(21)22/h1-4,8,12,17H,5-7H2,(H,18,20)/p+1/t8-,12-/m0/s1
InChIKeyWEVYWFQDIWLBAB-UFBFGSQYSA-O
MW431.71 g/mol
LogP0.77
Rot. Bonds5

About [(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium

[(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium (PubChem CID 23309106) has the molecular formula C13H15Cl3N3O5S+ and a molecular weight of 431.71 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium
PubChem CID23309106
Molecular FormulaC13H15Cl3N3O5S+
Molecular Weight431.71 g/mol
Exact Mass429.98
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium
SMILESO=C(N[C@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14Cl3N3O5S/c14-13(15,16)12(17-8-5-6-25(23,24)7-8)18-11(20)9-3-1-2-4-10(9)19(21)22/h1-4,8,12,17H,5-7H2,(H,18,20)/p+1/t8-,12-/m0/s1
InChIKeyWEVYWFQDIWLBAB-UFBFGSQYSA-O
XLogP0.77
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.71
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium (CID 23309106) is [(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium is O=C(N[C@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium?
The InChIKey is WEVYWFQDIWLBAB-UFBFGSQYSA-O. The full InChI is InChI=1S/C13H14Cl3N3O5S/c14-13(15,16)12(17-8-5-6-25(23,24)7-8)18-11(20)9-3-1-2-4-10(9)19(21)22/h1-4,8,12,17H,5-7H2,(H,18,20)/p+1/t8-,12-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium?
[(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium has a molecular weight of 431.71 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-[(1R)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 23309106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).