3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride

C12H15ClFNO4S — CID 64603638

IUPAC3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCC(C)NC(=O)c1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C12H15ClFNO4S/c1-8(5-6-19-2)15-12(16)10-4-3-9(7-11(10)14)20(13,17)18/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyAXCBEGUMBRVYMA-UHFFFAOYSA-N
MW323.77 g/mol
LogP1.91
Rot. Bonds6

About 3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride

3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 64603638) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is 3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID64603638
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCC(C)NC(=O)c1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C12H15ClFNO4S/c1-8(5-6-19-2)15-12(16)10-4-3-9(7-11(10)14)20(13,17)18/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyAXCBEGUMBRVYMA-UHFFFAOYSA-N
XLogP1.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride
CID 113467227
3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 115325505
3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 63927112
5-(4-methoxybutan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367433
4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride
CID 81478510
5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
CID 114611438
5-amino-2-fluoro-N-(4-methoxybutan-2-yl)benzamide
CID 64602204
4-chloro-N-(4-chlorobutan-2-yl)-2-fluorobenzamide
CID 83187469
5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65396135
4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367662
2-ethyl-5-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65397858
2-amino-5-chloro-N-(4-methoxybutan-2-yl)benzamide
CID 64602381

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride (CID 64603638) is 3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride is COCCC(C)NC(=O)c1ccc(S(=O)(=O)Cl)cc1F.
What is the InChIKey of 3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is AXCBEGUMBRVYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-8(5-6-19-2)15-12(16)10-4-3-9(7-11(10)14)20(13,17)18/h3-4,7-8H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride?
3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 323.77 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 64603638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).