4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride

C14H20ClNO3S — CID 60906391

IUPAC4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride
SMILESCC(C)(C)C(=O)NCCCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C14H20ClNO3S/c1-14(2,3)13(17)16-10-4-5-11-6-8-12(9-7-11)20(15,18)19/h6-9H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyLGTHGJXHQHEVRX-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.71
Rot. Bonds5

About 4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride

4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride (PubChem CID 60906391) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride
PubChem CID60906391
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride
SMILESCC(C)(C)C(=O)NCCCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C14H20ClNO3S/c1-14(2,3)13(17)16-10-4-5-11-6-8-12(9-7-11)20(15,18)19/h6-9H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyLGTHGJXHQHEVRX-UHFFFAOYSA-N
XLogP2.71
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride
CID 60906285
4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride
CID 63024069
4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride
CID 60905145
2-(benzenesulfonyl)-2-methyl-N-(3-phenylpropyl)propanamide
CID 155557565
2,2-dimethyl-N-[2-[methylsulfonyl(3-phenylpropyl)amino]ethyl]propanamide
CID 113067937
4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride
CID 43133869
N-[2-(4-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 4271588
N-[2-(4-aminophenyl)ethyl]-2,2-dimethylpropanamide;hydrochloride
CID 119549524
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111549148
2,2-dimethyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]propanamide
CID 108736609
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-(3-phenylpropyl)propanediamide
CID 108965035
2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60905744

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride?
The IUPAC name of 4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride (CID 60906391) is 4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride is CC(C)(C)C(=O)NCCCc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride?
The InChIKey is LGTHGJXHQHEVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-14(2,3)13(17)16-10-4-5-11-6-8-12(9-7-11)20(15,18)19/h6-9H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of 4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride?
4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride has a molecular weight of 317.84 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride is sourced from PubChem (CID 60906391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).