2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride

C13H16ClF2NO3S — CID 106331490

IUPAC2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(C)(CC)NC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C13H16ClF2NO3S/c1-4-13(3,5-2)17-12(18)9-6-8(15)7-10(11(9)16)21(14,19)20/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyRBTUTGPPHIWQRJ-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.20
Rot. Bonds5

About 2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride

2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 106331490) has the molecular formula C13H16ClF2NO3S and a molecular weight of 339.79 g/mol. Its IUPAC name is 2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID106331490
Molecular FormulaC13H16ClF2NO3S
Molecular Weight339.79 g/mol
Exact Mass339.05
IUPAC Name2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(C)(CC)NC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C13H16ClF2NO3S/c1-4-13(3,5-2)17-12(18)9-6-8(15)7-10(11(9)16)21(14,19)20/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyRBTUTGPPHIWQRJ-UHFFFAOYSA-N
XLogP3.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-difluoro-3-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368777
2,5-difluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367632
2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65371574
3-acetyl-2,5-difluorobenzenesulfonyl chloride
CID 43118897
3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368447
3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride
CID 65366757
3-[ethyl(2-methoxyethyl)carbamoyl]-2,5-difluorobenzenesulfonyl chloride
CID 65370803
2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370787
5-fluoro-2-methyl-N-(2-methylbutan-2-yl)-3-sulfamoylbenzamide
CID 65373796
2-bromo-5-fluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367980
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
CID 107867708
5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
CID 65398199

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride (CID 106331490) is 2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride is CCC(C)(CC)NC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is RBTUTGPPHIWQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3S/c1-4-13(3,5-2)17-12(18)9-6-8(15)7-10(11(9)16)21(14,19)20/h6-7H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 339.79 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 106331490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).