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

C13H16ClF2NO3S — CID 65371574

IUPAC2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(NC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1F)C(C)C
InChIInChI=1S/C13H16ClF2NO3S/c1-4-10(7(2)3)17-13(18)9-5-8(15)6-11(12(9)16)21(14,19)20/h5-7,10H,4H2,1-3H3,(H,17,18)
InChIKeyCDRQRGYIRVNWOB-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.06
Rot. Bonds5

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

2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65371574) has the molecular formula C13H16ClF2NO3S and a molecular weight of 339.79 g/mol. Its IUPAC name is 2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65371574
Molecular FormulaC13H16ClF2NO3S
Molecular Weight339.79 g/mol
Exact Mass339.05
IUPAC Name2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(NC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1F)C(C)C
InChIInChI=1S/C13H16ClF2NO3S/c1-4-10(7(2)3)17-13(18)9-5-8(15)6-11(12(9)16)21(14,19)20/h5-7,10H,4H2,1-3H3,(H,17,18)
InChIKeyCDRQRGYIRVNWOB-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65371585
2,5-difluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367632
4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65453932
2,5-difluoro-3-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368777
2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 106331490
5-chloro-2-fluoro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368417
5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 104830356
3-acetyl-2,5-difluorobenzenesulfonyl chloride
CID 43118897
2-bromo-5-(2-methylpentan-3-ylcarbamoyl)furan-3-sulfonyl chloride
CID 65371395
2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide
CID 99794491
3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride
CID 65366757
4-bromo-2-fluoro-N-(2-methylpentan-3-yl)benzamide
CID 54949695

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride (CID 65371574) is 2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride is CCC(NC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1F)C(C)C.
What is the InChIKey of 2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is CDRQRGYIRVNWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3S/c1-4-10(7(2)3)17-13(18)9-5-8(15)6-11(12(9)16)21(14,19)20/h5-7,10H,4H2,1-3H3,(H,17,18).
What are the key properties of 2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 339.79 g/mol, XLogP of 3.06, 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-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65371574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).