2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide

C12H16Cl3NO3S — CID 10406247

IUPAC2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide
SMILESCC(C)(C)[C@@H](CO)NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl3NO3S/c1-12(2,3)11(6-17)16-20(18,19)10-5-8(14)7(13)4-9(10)15/h4-5,11,16-17H,6H2,1-3H3/t11-/m1/s1
InChIKeyOEHNQMOJPOUGCL-LLVKDONJSA-N
MW360.69 g/mol
LogP3.33
Rot. Bonds4

About 2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide

2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide (PubChem CID 10406247) has the molecular formula C12H16Cl3NO3S and a molecular weight of 360.69 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide
PubChem CID10406247
Molecular FormulaC12H16Cl3NO3S
Molecular Weight360.69 g/mol
Exact Mass358.99
IUPAC Name2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide
SMILESCC(C)(C)[C@@H](CO)NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl3NO3S/c1-12(2,3)11(6-17)16-20(18,19)10-5-8(14)7(13)4-9(10)15/h4-5,11,16-17H,6H2,1-3H3/t11-/m1/s1
InChIKeyOEHNQMOJPOUGCL-LLVKDONJSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.69
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide
CID 87786077
4-chloro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 21078717
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
2,4-dichloro-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 93081651
(3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid
CID 166259120
2,4,5-trichloro-N-(2-hydroxypropyl)benzenesulfonamide
CID 25252490
2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106356551
4-bromo-2,5-dichloro-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 97310075
2-amino-5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106348107
4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79254529
5-amino-2-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248425
5-(aminomethyl)-2,4-dichloro-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018859

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide (CID 10406247) is 2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide is CC(C)(C)[C@@H](CO)NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide?
The InChIKey is OEHNQMOJPOUGCL-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16Cl3NO3S/c1-12(2,3)11(6-17)16-20(18,19)10-5-8(14)7(13)4-9(10)15/h4-5,11,16-17H,6H2,1-3H3/t11-/m1/s1.
What are the key properties of 2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide?
2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide has a molecular weight of 360.69 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 10406247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).