5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride

C12H14Cl2FNO3S — CID 65371297

IUPAC5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride
SMILESCCC(C)N(C)C(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl
InChIInChI=1S/C12H14Cl2FNO3S/c1-4-7(2)16(3)12(17)8-5-11(20(14,18)19)10(15)6-9(8)13/h5-7H,4H2,1-3H3
InChIKeyPEIGMEYVNIYHPD-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.28
Rot. Bonds4

About 5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride

5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride (PubChem CID 65371297) has the molecular formula C12H14Cl2FNO3S and a molecular weight of 342.22 g/mol. Its IUPAC name is 5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride
PubChem CID65371297
Molecular FormulaC12H14Cl2FNO3S
Molecular Weight342.22 g/mol
Exact Mass341.01
IUPAC Name5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride
SMILESCCC(C)N(C)C(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl
InChIInChI=1S/C12H14Cl2FNO3S/c1-4-7(2)16(3)12(17)8-5-11(20(14,18)19)10(15)6-9(8)13/h5-7H,4H2,1-3H3
InChIKeyPEIGMEYVNIYHPD-UHFFFAOYSA-N
XLogP3.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-fluoro-5-[methyl(2,2,2-trifluoroethyl)carbamoyl]benzenesulfonyl chloride
CID 65371341
4-chloro-2-fluoro-5-[2-methoxyethyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65371948
5-[butan-2-yl(ethyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
CID 65370918
N-(1-aminopropan-2-yl)-2-chloro-4,5-difluoro-N-methylbenzamide;hydrochloride
CID 119583838
2,4-dichloro-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113337578
4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 65370403
N-butan-2-yl-2,4-dichloro-5-fluoro-N-methyl-3-sulfamoylbenzamide
CID 65386227
2-chloro-5-(dimethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372566
2,4-difluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65371674
tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65396935
2,4-difluoro-5-[propan-2-yl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371660
2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid
CID 62626388

Frequently Asked Questions

What is the IUPAC name of 5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride?
The IUPAC name of 5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride (CID 65371297) is 5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride?
The canonical SMILES for 5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride is CCC(C)N(C)C(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl.
What is the InChIKey of 5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride?
The InChIKey is PEIGMEYVNIYHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO3S/c1-4-7(2)16(3)12(17)8-5-11(20(14,18)19)10(15)6-9(8)13/h5-7H,4H2,1-3H3.
What are the key properties of 5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride?
5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride has a molecular weight of 342.22 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65371297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).