2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide

C14H20Cl3NO2S — CID 50876740

IUPAC2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H20Cl3NO2S/c1-13(2,3)8-14(4,5)18-21(19,20)10-7-6-9(15)11(16)12(10)17/h6-7,18H,8H2,1-5H3
InChIKeyRMPMVPUIQKAJAN-UHFFFAOYSA-N
MW372.75 g/mol
LogP5.14
Rot. Bonds4

About 2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide

2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (PubChem CID 50876740) has the molecular formula C14H20Cl3NO2S and a molecular weight of 372.75 g/mol. Its IUPAC name is 2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
PubChem CID50876740
Molecular FormulaC14H20Cl3NO2S
Molecular Weight372.75 g/mol
Exact Mass371.03
IUPAC Name2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H20Cl3NO2S/c1-13(2,3)8-14(4,5)18-21(19,20)10-7-6-9(15)11(16)12(10)17/h6-7,18H,8H2,1-5H3
InChIKeyRMPMVPUIQKAJAN-UHFFFAOYSA-N
XLogP5.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.75
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-sulfonamide
CID 61046080
2,3,4-trichloro-N-propan-2-ylbenzenesulfonamide
CID 19782295
4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 116528229
1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene
CID 140967128
2-amino-5-bromo-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 63401977
5-bromo-2-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 3859301
3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid
CID 16771513
4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide
CID 146145742
2-ethoxy-5-methyl-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 50876758
5-ethyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-sulfonamide
CID 60530946
2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 2729546
3-bromo-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 106606276

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (CID 50876740) is 2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is CC(C)(C)CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The InChIKey is RMPMVPUIQKAJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl3NO2S/c1-13(2,3)8-14(4,5)18-21(19,20)10-7-6-9(15)11(16)12(10)17/h6-7,18H,8H2,1-5H3.
What are the key properties of 2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide has a molecular weight of 372.75 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trichloro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 50876740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).