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

C14H18Cl3N2O3S+ — CID 7360340

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium
SMILESCc1ccccc1C(=O)N[C@@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl3N2O3S/c1-9-4-2-3-5-11(9)12(20)19-13(14(15,16)17)18-10-6-7-23(21,22)8-10/h2-5,10,13,18H,6-8H2,1H3,(H,19,20)/p+1/t10-,13+/m0/s1
InChIKeyWSTCKDUJSLYIQT-GXFFZTMASA-O
MW400.74 g/mol
LogP1.17
Rot. Bonds4

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

[(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium (PubChem CID 7360340) has the molecular formula C14H18Cl3N2O3S+ and a molecular weight of 400.74 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium
PubChem CID7360340
Molecular FormulaC14H18Cl3N2O3S+
Molecular Weight400.74 g/mol
Exact Mass399.01
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium
SMILESCc1ccccc1C(=O)N[C@@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl3N2O3S/c1-9-4-2-3-5-11(9)12(20)19-13(14(15,16)17)18-10-6-7-23(21,22)8-10/h2-5,10,13,18H,6-8H2,1H3,(H,19,20)/p+1/t10-,13+/m0/s1
InChIKeyWSTCKDUJSLYIQT-GXFFZTMASA-O
XLogP1.17
TPSA79.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium (CID 7360340) is [(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium is Cc1ccccc1C(=O)N[C@@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium?
The InChIKey is WSTCKDUJSLYIQT-GXFFZTMASA-O. The full InChI is InChI=1S/C14H17Cl3N2O3S/c1-9-4-2-3-5-11(9)12(20)19-13(14(15,16)17)18-10-6-7-23(21,22)8-10/h2-5,10,13,18H,6-8H2,1H3,(H,19,20)/p+1/t10-,13+/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium?
[(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium has a molecular weight of 400.74 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 7360340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).