4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide

C10H11Cl2FN2O2S2 — CID 103088149

IUPAC4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide
SMILESNC(=S)CCCNS(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C10H11Cl2FN2O2S2/c11-6-3-4-7(9(12)10(6)13)19(16,17)15-5-1-2-8(14)18/h3-4,15H,1-2,5H2,(H2,14,18)
InChIKeyOHXDLXQEMVNNSE-UHFFFAOYSA-N
MW345.25 g/mol
LogP2.48
Rot. Bonds6

About 4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide

4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide (PubChem CID 103088149) has the molecular formula C10H11Cl2FN2O2S2 and a molecular weight of 345.25 g/mol. Its IUPAC name is 4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide.

Molecular Properties

Compound Name4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide
PubChem CID103088149
Molecular FormulaC10H11Cl2FN2O2S2
Molecular Weight345.25 g/mol
Exact Mass343.96
IUPAC Name4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide
SMILESNC(=S)CCCNS(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C10H11Cl2FN2O2S2/c11-6-3-4-7(9(12)10(6)13)19(16,17)15-5-1-2-8(14)18/h3-4,15H,1-2,5H2,(H2,14,18)
InChIKeyOHXDLXQEMVNNSE-UHFFFAOYSA-N
XLogP2.48
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-3-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 103088486
4-[(2,5-dichlorophenyl)sulfonylamino]butanethioamide
CID 62668104
N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride
CID 120713472
(2S)-4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 103215117
2,4-dichloro-N-[2-(cyclopropylamino)ethyl]-3-fluorobenzenesulfonamide
CID 103088944
4-[(3-fluoro-2-pyridinyl)sulfonylamino]butanethioamide
CID 103300665
2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide
CID 103088140
3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide
CID 116527556
2,4-dichloro-3-fluoro-N-[[2-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
CID 103088583
(2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 103087667
N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103088835
2,4-dichloro-3-fluoro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 103088575

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide?
The IUPAC name of 4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide (CID 103088149) is 4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide.
What is the SMILES notation for 4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide?
The canonical SMILES for 4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide is NC(=S)CCCNS(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of 4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide?
The InChIKey is OHXDLXQEMVNNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2FN2O2S2/c11-6-3-4-7(9(12)10(6)13)19(16,17)15-5-1-2-8(14)18/h3-4,15H,1-2,5H2,(H2,14,18).
What are the key properties of 4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide?
4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide has a molecular weight of 345.25 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide is sourced from PubChem (CID 103088149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).