4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride

C14H19ClFNO3S — CID 43125503

IUPAC4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride
SMILESCCCCC(CC)C(=O)Nc1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C14H19ClFNO3S/c1-3-5-6-10(4-2)14(18)17-13-8-7-11(9-12(13)16)21(15,19)20/h7-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyDNRVPSXBLZMOFK-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.91
Rot. Bonds7

About 4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride

4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride (PubChem CID 43125503) has the molecular formula C14H19ClFNO3S and a molecular weight of 335.83 g/mol. Its IUPAC name is 4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride
PubChem CID43125503
Molecular FormulaC14H19ClFNO3S
Molecular Weight335.83 g/mol
Exact Mass335.08
IUPAC Name4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride
SMILESCCCCC(CC)C(=O)Nc1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C14H19ClFNO3S/c1-3-5-6-10(4-2)14(18)17-13-8-7-11(9-12(13)16)21(15,19)20/h7-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyDNRVPSXBLZMOFK-UHFFFAOYSA-N
XLogP3.91
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-4-sulfamoylphenyl)-2-ethylhexanamide
CID 43246745
2-ethyl-N-(2-fluoro-4-methylphenyl)pentanamide
CID 145282464
N-(2-amino-5-chlorophenyl)-2-ethylhexanamide
CID 43125435
N-(2-amino-4-bromophenyl)-2-ethylhexanamide
CID 43130493
2-(2-ethylhexanoylamino)-6-fluorobenzoic acid
CID 43442827
(2S)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-ethylhexanamide
CID 7299565
(2S)-2-amino-N-(4-chloro-2-fluorophenyl)hexanamide
CID 103830888
N-(6-chloro-2-methyl-3-pyridinyl)-2-ethylhexanamide
CID 107301300
N-(4-amino-2-bromophenyl)-2-ethylhexanamide
CID 43549454
N-[4-amino-2-(trifluoromethyl)phenyl]-2-ethylhexanamide
CID 43548371
(2S)-2-ethyl-N-[2-(trifluoromethyl)phenyl]hexanamide
CID 7321292
(2S)-N-[4-(acetylsulfamoyl)phenyl]-2-ethylhexanamide
CID 7801539

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride?
The IUPAC name of 4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride (CID 43125503) is 4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride?
The canonical SMILES for 4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride is CCCCC(CC)C(=O)Nc1ccc(S(=O)(=O)Cl)cc1F.
What is the InChIKey of 4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride?
The InChIKey is DNRVPSXBLZMOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO3S/c1-3-5-6-10(4-2)14(18)17-13-8-7-11(9-12(13)16)21(15,19)20/h7-10H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride?
4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride has a molecular weight of 335.83 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 43125503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).