4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride

C13H17ClFNO4S — CID 104766624

IUPAC4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride
SMILESCOC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F
InChIInChI=1S/C13H17ClFNO4S/c1-8-5-9(21(14,18)19)6-10(11(8)15)12(17)16-7-13(2,3)20-4/h5-6H,7H2,1-4H3,(H,16,17)
InChIKeyJHRLWNUCZDIBMB-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.22
Rot. Bonds5

About 4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride

4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride (PubChem CID 104766624) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride
PubChem CID104766624
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride
SMILESCOC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F
InChIInChI=1S/C13H17ClFNO4S/c1-8-5-9(21(14,18)19)6-10(11(8)15)12(17)16-7-13(2,3)20-4/h5-6H,7H2,1-4H3,(H,16,17)
InChIKeyJHRLWNUCZDIBMB-UHFFFAOYSA-N
XLogP2.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride
CID 103465557
4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride
CID 104761583
4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride
CID 81478950
3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride
CID 103465632
4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride
CID 81478510
4-fluoro-N-(2-methoxy-2-methylpropyl)-3-methyl-5-sulfamoylbenzamide
CID 104766765
N-(2-methoxy-2-methylpropyl)-2,4-dimethyl-5-sulfamoylbenzamide
CID 115661128
4-chloro-2-fluoro-N-(2-methoxy-2-methylpropyl)-5-sulfamoylbenzamide
CID 104766743
3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride
CID 81479215
5-chloro-N-(2-methoxy-2-methylpropyl)-2-methyl-3-sulfamoylbenzamide
CID 104766748
3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368447
2-hydroxy-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 113245894

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride?
The IUPAC name of 4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride (CID 104766624) is 4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride is COC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F.
What is the InChIKey of 4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride?
The InChIKey is JHRLWNUCZDIBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-8-5-9(21(14,18)19)6-10(11(8)15)12(17)16-7-13(2,3)20-4/h5-6H,7H2,1-4H3,(H,16,17).
What are the key properties of 4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride?
4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride has a molecular weight of 337.80 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 104766624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).