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

C11H12Cl3FN4O3S2 — CID 7037232

IUPAC2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)CF)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H12Cl3FN4O3S2/c12-11(13,14)9(18-8(20)5-15)19-10(23)17-6-1-3-7(4-2-6)24(16,21)22/h1-4,9H,5H2,(H,18,20)(H2,16,21,22)(H2,17,19,23)/t9-/m1/s1
InChIKeyHKLSQMLFZXEIKL-SECBINFHSA-N
MW437.73 g/mol
LogP1.40
Rot. Bonds5

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

2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 7037232) has the molecular formula C11H12Cl3FN4O3S2 and a molecular weight of 437.73 g/mol. Its IUPAC name is 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID7037232
Molecular FormulaC11H12Cl3FN4O3S2
Molecular Weight437.73 g/mol
Exact Mass435.94
IUPAC Name2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)CF)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H12Cl3FN4O3S2/c12-11(13,14)9(18-8(20)5-15)19-10(23)17-6-1-3-7(4-2-6)24(16,21)22/h1-4,9H,5H2,(H,18,20)(H2,16,21,22)(H2,17,19,23)/t9-/m1/s1
InChIKeyHKLSQMLFZXEIKL-SECBINFHSA-N
XLogP1.40
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.73
LogP ≤ 51.40
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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Related Compounds

N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 2145598
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069
3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 10436344
4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate
CID 7025531
3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 5057243
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 2252592
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256
2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 40507717
N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide
CID 5101129
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide (CID 7037232) is 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide is NS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)CF)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is HKLSQMLFZXEIKL-SECBINFHSA-N. The full InChI is InChI=1S/C11H12Cl3FN4O3S2/c12-11(13,14)9(18-8(20)5-15)19-10(23)17-6-1-3-7(4-2-6)24(16,21)22/h1-4,9H,5H2,(H,18,20)(H2,16,21,22)(H2,17,19,23)/t9-/m1/s1.
What are the key properties of 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide?
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 437.73 g/mol, XLogP of 1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 7037232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).