3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride

C13H16Cl2FNO3S — CID 65372645

IUPAC3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride
SMILESCCC(C)N(CC)C(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C13H16Cl2FNO3S/c1-4-8(3)17(5-2)13(18)10-6-9(14)7-11(12(10)16)21(15,19)20/h6-8H,4-5H2,1-3H3
InChIKeyGWYOONCCTHFAHI-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.67
Rot. Bonds5

About 3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride

3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride (PubChem CID 65372645) has the molecular formula C13H16Cl2FNO3S and a molecular weight of 356.25 g/mol. Its IUPAC name is 3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride
PubChem CID65372645
Molecular FormulaC13H16Cl2FNO3S
Molecular Weight356.25 g/mol
Exact Mass355.02
IUPAC Name3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride
SMILESCCC(C)N(CC)C(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C13H16Cl2FNO3S/c1-4-8(3)17(5-2)13(18)10-6-9(14)7-11(12(10)16)21(15,19)20/h6-8H,4-5H2,1-3H3
InChIKeyGWYOONCCTHFAHI-UHFFFAOYSA-N
XLogP3.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[butan-2-yl(ethyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
CID 65370918
5-chloro-3-[ethyl(propan-2-yl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 82891061
3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride
CID 65370343
5-chloro-2-fluoro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368417
5-chloro-N-ethyl-2-fluoro-N-propan-2-ylbenzamide
CID 61063559
5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 104830356
5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride
CID 65371075
3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride
CID 81479215
N-butan-2-yl-5-chloro-N-ethyl-2-hydrazinylbenzamide
CID 62241178
2,4-difluoro-5-[propan-2-yl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371660
5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride
CID 65371297
5-bromo-N-butan-2-yl-2-chloro-N-ethyl-3-sulfamoylbenzamide
CID 65386809

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride?
The IUPAC name of 3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride (CID 65372645) is 3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride?
The canonical SMILES for 3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride is CCC(C)N(CC)C(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride?
The InChIKey is GWYOONCCTHFAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO3S/c1-4-8(3)17(5-2)13(18)10-6-9(14)7-11(12(10)16)21(15,19)20/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride?
3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride has a molecular weight of 356.25 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65372645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).