3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide

C13H14Cl4N2O3S — CID 2831401

IUPAC3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide
SMILESO=C(NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1cccc(Cl)c1
InChIInChI=1S/C13H14Cl4N2O3S/c14-9-3-1-2-8(6-9)11(20)19-12(13(15,16)17)18-10-4-5-23(21,22)7-10/h1-3,6,10,12,18H,4-5,7H2,(H,19,20)
InChIKeyNDLHVEJJQWWOTD-UHFFFAOYSA-N
MW420.15 g/mol
LogP2.54
Rot. Bonds4

About 3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide

3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide (PubChem CID 2831401) has the molecular formula C13H14Cl4N2O3S and a molecular weight of 420.15 g/mol. Its IUPAC name is 3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide
PubChem CID2831401
Molecular FormulaC13H14Cl4N2O3S
Molecular Weight420.15 g/mol
Exact Mass417.95
IUPAC Name3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide
SMILESO=C(NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1cccc(Cl)c1
InChIInChI=1S/C13H14Cl4N2O3S/c14-9-3-1-2-8(6-9)11(20)19-12(13(15,16)17)18-10-4-5-23(21,22)7-10/h1-3,6,10,12,18H,4-5,7H2,(H,19,20)
InChIKeyNDLHVEJJQWWOTD-UHFFFAOYSA-N
XLogP2.54
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.15
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide (CID 2831401) is 3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide is O=C(NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide?
The InChIKey is NDLHVEJJQWWOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl4N2O3S/c14-9-3-1-2-8(6-9)11(20)19-12(13(15,16)17)18-10-4-5-23(21,22)7-10/h1-3,6,10,12,18H,4-5,7H2,(H,19,20).
What are the key properties of 3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide?
3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide has a molecular weight of 420.15 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2,2,2-trichloro-1-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide is sourced from PubChem (CID 2831401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).