5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride

C13H16Cl2FNO3S — CID 104830356

IUPAC5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride
SMILESCC(NC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1F)C(C)(C)C
InChIInChI=1S/C13H16Cl2FNO3S/c1-7(13(2,3)4)17-12(18)9-5-8(14)6-10(11(9)16)21(15,19)20/h5-7H,1-4H3,(H,17,18)
InChIKeyZATKKVDGNYBNTR-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.57
Rot. Bonds3

About 5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride

5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride (PubChem CID 104830356) has the molecular formula C13H16Cl2FNO3S and a molecular weight of 356.25 g/mol. Its IUPAC name is 5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride
PubChem CID104830356
Molecular FormulaC13H16Cl2FNO3S
Molecular Weight356.25 g/mol
Exact Mass355.02
IUPAC Name5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride
SMILESCC(NC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1F)C(C)(C)C
InChIInChI=1S/C13H16Cl2FNO3S/c1-7(13(2,3)4)17-12(18)9-5-8(14)6-10(11(9)16)21(15,19)20/h5-7H,1-4H3,(H,17,18)
InChIKeyZATKKVDGNYBNTR-UHFFFAOYSA-N
XLogP3.57
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-fluoro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368417
2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 104830358
2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65371574
5-chloro-2-methoxy-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368556
N-(3,3-dimethylbutan-2-yl)-2-fluoro-3-methyl-5-sulfamoylbenzamide
CID 104830380
3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride
CID 65372645
2-chloro-N-(3,3-dimethylbutan-2-yl)-5-fluoropyridine-3-carboxamide
CID 103892511
2,5-difluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367632
5-chloro-2-fluoro-3-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 80714550
5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 82890365
2,5-dichloro-3-(2,3-dimethylbutylcarbamoyl)benzenesulfonyl chloride
CID 65396321
N-(3,3-dimethylbutan-2-yl)-2-fluorobenzamide
CID 3713730

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride?
The IUPAC name of 5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride (CID 104830356) is 5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride?
The canonical SMILES for 5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride is CC(NC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1F)C(C)(C)C.
What is the InChIKey of 5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride?
The InChIKey is ZATKKVDGNYBNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO3S/c1-7(13(2,3)4)17-12(18)9-5-8(14)6-10(11(9)16)21(15,19)20/h5-7H,1-4H3,(H,17,18).
What are the key properties of 5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride?
5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride has a molecular weight of 356.25 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 104830356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).