N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide

C11H13Cl3N4O3S2 — CID 2830085

IUPACN-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3N4O3S2/c1-6(19)16-9(11(12,13)14)18-10(22)17-7-2-4-8(5-3-7)23(15,20)21/h2-5,9H,1H3,(H,16,19)(H2,15,20,21)(H2,17,18,22)
InChIKeyORTWNPYZBSUZHU-UHFFFAOYSA-N
MW419.74 g/mol
LogP1.45
Rot. Bonds4

About N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide

N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2830085) has the molecular formula C11H13Cl3N4O3S2 and a molecular weight of 419.74 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID2830085
Molecular FormulaC11H13Cl3N4O3S2
Molecular Weight419.74 g/mol
Exact Mass417.95
IUPAC NameN-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3N4O3S2/c1-6(19)16-9(11(12,13)14)18-10(22)17-7-2-4-8(5-3-7)23(15,20)21/h2-5,9H,1H3,(H,16,19)(H2,15,20,21)(H2,17,18,22)
InChIKeyORTWNPYZBSUZHU-UHFFFAOYSA-N
XLogP1.45
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.74
LogP ≤ 51.45
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide (CID 2830085) is N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide is CC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is ORTWNPYZBSUZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3N4O3S2/c1-6(19)16-9(11(12,13)14)18-10(22)17-7-2-4-8(5-3-7)23(15,20)21/h2-5,9H,1H3,(H,16,19)(H2,15,20,21)(H2,17,18,22).
What are the key properties of N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide?
N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 419.74 g/mol, XLogP of 1.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2830085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).