N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide

C13H20ClFN2O2S — CID 79667782

IUPACN-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(CC(C)(C)CN)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H20ClFN2O2S/c1-4-17(9-13(2,3)8-16)20(18,19)12-6-5-10(14)7-11(12)15/h5-7H,4,8-9,16H2,1-3H3
InChIKeyXCIOAFUEGKYKQK-UHFFFAOYSA-N
MW322.83 g/mol
LogP2.47
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide

N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide (PubChem CID 79667782) has the molecular formula C13H20ClFN2O2S and a molecular weight of 322.83 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide
PubChem CID79667782
Molecular FormulaC13H20ClFN2O2S
Molecular Weight322.83 g/mol
Exact Mass322.09
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(CC(C)(C)CN)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H20ClFN2O2S/c1-4-17(9-13(2,3)8-16)20(18,19)12-6-5-10(14)7-11(12)15/h5-7H,4,8-9,16H2,1-3H3
InChIKeyXCIOAFUEGKYKQK-UHFFFAOYSA-N
XLogP2.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-4-chloro-2-methyl-N-propylbenzenesulfonamide
CID 79664112
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 79667940
N-(2-aminoethyl)-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 62686438
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 8801326
4-chloro-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387779
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-3-methylbenzenesulfonamide
CID 79667869
N-(3-amino-2,2-dimethylpropyl)-3,5-dichloro-N-propylbenzenesulfonamide
CID 79664332
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 79667611
N-(3-amino-2,2-dimethylpropyl)-2-bromo-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 120712190
2-[(4-chloro-2-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265480
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 63888195
2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid
CID 79268453

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide (CID 79667782) is N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide is CCN(CC(C)(C)CN)S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide?
The InChIKey is XCIOAFUEGKYKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O2S/c1-4-17(9-13(2,3)8-16)20(18,19)12-6-5-10(14)7-11(12)15/h5-7H,4,8-9,16H2,1-3H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide?
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide has a molecular weight of 322.83 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-2-fluorobenzenesulfonamide is sourced from PubChem (CID 79667782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).