3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride

C13H17ClFNO3S — CID 81479215

IUPAC3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride
SMILESCCN(C(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F)C(C)C
InChIInChI=1S/C13H17ClFNO3S/c1-5-16(8(2)3)13(17)11-7-10(20(14,18)19)6-9(4)12(11)15/h6-8H,5H2,1-4H3
InChIKeyGDWAOGWUDSIYCF-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.93
Rot. Bonds4

About 3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride

3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride (PubChem CID 81479215) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride
PubChem CID81479215
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride
SMILESCCN(C(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F)C(C)C
InChIInChI=1S/C13H17ClFNO3S/c1-5-16(8(2)3)13(17)11-7-10(20(14,18)19)6-9(4)12(11)15/h6-8H,5H2,1-4H3
InChIKeyGDWAOGWUDSIYCF-UHFFFAOYSA-N
XLogP2.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-methyl-5-[methyl(3-methylbutyl)carbamoyl]benzenesulfonyl chloride
CID 81481655
5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride
CID 65371075
4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride
CID 81478950
3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride
CID 103465557
2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 103286150
4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride
CID 81478510
3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride
CID 65370343
5-chloro-3-[ethyl(propan-2-yl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 82891061
3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride
CID 65372645
5-chloro-N-ethyl-2-fluoro-N-propan-2-ylbenzamide
CID 61063559
4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82749000
N-ethyl-2-fluoro-4-methyl-N-propan-2-ylbenzamide
CID 79776951

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride?
The IUPAC name of 3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride (CID 81479215) is 3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride is CCN(C(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F)C(C)C.
What is the InChIKey of 3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride?
The InChIKey is GDWAOGWUDSIYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-5-16(8(2)3)13(17)11-7-10(20(14,18)19)6-9(4)12(11)15/h6-8H,5H2,1-4H3.
What are the key properties of 3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride?
3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride has a molecular weight of 321.80 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 81479215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).