2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide

C12H17ClN2O2S2 — CID 61124089

IUPAC2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide
SMILESCCC(CC)(NS(=O)(=O)c1ccc(Cl)cc1)C(N)=S
InChIInChI=1S/C12H17ClN2O2S2/c1-3-12(4-2,11(14)18)15-19(16,17)10-7-5-9(13)6-8-10/h5-8,15H,3-4H2,1-2H3,(H2,14,18)
InChIKeyKWVQRFUNGOKWOU-UHFFFAOYSA-N
MW320.87 g/mol
LogP2.46
Rot. Bonds6

About 2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide

2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide (PubChem CID 61124089) has the molecular formula C12H17ClN2O2S2 and a molecular weight of 320.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide
PubChem CID61124089
Molecular FormulaC12H17ClN2O2S2
Molecular Weight320.87 g/mol
Exact Mass320.04
IUPAC Name2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide
SMILESCCC(CC)(NS(=O)(=O)c1ccc(Cl)cc1)C(N)=S
InChIInChI=1S/C12H17ClN2O2S2/c1-3-12(4-2,11(14)18)15-19(16,17)10-7-5-9(13)6-8-10/h5-8,15H,3-4H2,1-2H3,(H2,14,18)
InChIKeyKWVQRFUNGOKWOU-UHFFFAOYSA-N
XLogP2.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.87
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 841727
2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide
CID 61123886
2-[(4-chlorophenyl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 68846027
4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide
CID 65032275
2-(benzenesulfonamido)-2-methylbutanethioamide
CID 61124279
2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide
CID 61124872
N-(1-bromo-2-methylpropan-2-yl)-4-chlorobenzenesulfonamide
CID 114298498
2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79806712
4-chloro-N-[2-(4-chlorophenyl)propan-2-yl]benzenesulfonamide
CID 110440463
4-chloro-N-[1-(4-chlorophenyl)propyl]benzenesulfonamide
CID 17191083
2-[(2-chlorophenyl)sulfonylamino]-2-methylbutanethioamide
CID 61123488
4-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]benzenesulfonamide
CID 103844707

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide (CID 61124089) is 2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide is CCC(CC)(NS(=O)(=O)c1ccc(Cl)cc1)C(N)=S.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide?
The InChIKey is KWVQRFUNGOKWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S2/c1-3-12(4-2,11(14)18)15-19(16,17)10-7-5-9(13)6-8-10/h5-8,15H,3-4H2,1-2H3,(H2,14,18).
What are the key properties of 2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide?
2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide has a molecular weight of 320.87 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide is sourced from PubChem (CID 61124089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).