3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide

C13H20ClFN2O2S — CID 4791832

IUPAC3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide
SMILESCCN(CC)CCCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H20ClFN2O2S/c1-3-17(4-2)9-5-8-16-20(18,19)11-6-7-13(15)12(14)10-11/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyBWRRMRDTWHDSFT-UHFFFAOYSA-N
MW322.83 g/mol
LogP2.49
Rot. Bonds8

About 3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide

3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide (PubChem CID 4791832) has the molecular formula C13H20ClFN2O2S and a molecular weight of 322.83 g/mol. Its IUPAC name is 3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide
PubChem CID4791832
Molecular FormulaC13H20ClFN2O2S
Molecular Weight322.83 g/mol
Exact Mass322.09
IUPAC Name3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide
SMILESCCN(CC)CCCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H20ClFN2O2S/c1-3-17(4-2)9-5-8-16-20(18,19)11-6-7-13(15)12(14)10-11/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyBWRRMRDTWHDSFT-UHFFFAOYSA-N
XLogP2.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 52.49
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

Benzenesulfonamide, p-chloro-N-(2-diethylaminoethyl)-
CID 208542
4-chloro-N-[1-(dipropylamino)-2-methylpropan-2-yl]benzenesulfonamide
CID 2314574
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 4877012
3-Chloro-N-(cyclopropylmethyl)-4-fluorobenzenesulfonamide
CID 582392
4-chloro-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 965272
3,4-dichloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide
CID 2100240
2,5-dichloro-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide
CID 2953957
[3-[(2,3-Dichlorophenyl)sulfonylamino]-2,2-dimethylpropyl]-dimethylazanium chloride
CID 9551953
[3-[(3,4-Dichlorophenyl)sulfonylamino]-2,2-dimethylpropyl]-dimethylazanium chloride
CID 16196391
3-chloro-4-fluoro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide;hydrochloride
CID 16245951
3-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 57395160
4-chloro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 2738506

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide (CID 4791832) is 3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide is CCN(CC)CCCNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide?
The InChIKey is BWRRMRDTWHDSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O2S/c1-3-17(4-2)9-5-8-16-20(18,19)11-6-7-13(15)12(14)10-11/h6-7,10,16H,3-5,8-9H2,1-2H3.
What are the key properties of 3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide has a molecular weight of 322.83 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 4791832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).