N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide

C13H17BrCl2FNO2S — CID 107158110

IUPACN-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESCC(C)(C)CC(Br)CNS(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H17BrCl2FNO2S/c1-13(2,3)6-8(14)7-18-21(19,20)10-5-4-9(15)12(17)11(10)16/h4-5,8,18H,6-7H2,1-3H3
InChIKeyPZWVPUIMSNUXLQ-UHFFFAOYSA-N
MW421.16 g/mol
LogP4.61
Rot. Bonds5

About N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide

N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide (PubChem CID 107158110) has the molecular formula C13H17BrCl2FNO2S and a molecular weight of 421.16 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide
PubChem CID107158110
Molecular FormulaC13H17BrCl2FNO2S
Molecular Weight421.16 g/mol
Exact Mass418.95
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESCC(C)(C)CC(Br)CNS(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H17BrCl2FNO2S/c1-13(2,3)6-8(14)7-18-21(19,20)10-5-4-9(15)12(17)11(10)16/h4-5,8,18H,6-7H2,1-3H3
InChIKeyPZWVPUIMSNUXLQ-UHFFFAOYSA-N
XLogP4.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.16
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromopentyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089842
N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide
CID 107158082
N-(6-bromo-3-pyridinyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103223782
N-(2-amino-2-cyclopropylethyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089145
N-(1-bromobutan-2-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089775
N-(3-bromo-4-chlorophenyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103088310
(2S)-4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 103215117
2,4-dichloro-3-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 103088486
N-[(2R)-1-aminopropan-2-yl]-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride
CID 120712872
N-(1-amino-3-methylbutan-2-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089053
(2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 103087572
N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103088278

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide (CID 107158110) is N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide is CC(C)(C)CC(Br)CNS(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide?
The InChIKey is PZWVPUIMSNUXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrCl2FNO2S/c1-13(2,3)6-8(14)7-18-21(19,20)10-5-4-9(15)12(17)11(10)16/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide?
N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide has a molecular weight of 421.16 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide is sourced from PubChem (CID 107158110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).