4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride

C12H14Cl2FNO3S — CID 81454109

IUPAC4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCNC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C12H14Cl2FNO3S/c1-7(2)3-4-16-12(17)9-5-8(20(14,18)19)6-10(15)11(9)13/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyWVCQPZPFOSFRHI-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.18
Rot. Bonds5

About 4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride

4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride (PubChem CID 81454109) has the molecular formula C12H14Cl2FNO3S and a molecular weight of 342.22 g/mol. Its IUPAC name is 4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
PubChem CID81454109
Molecular FormulaC12H14Cl2FNO3S
Molecular Weight342.22 g/mol
Exact Mass341.01
IUPAC Name4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCNC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C12H14Cl2FNO3S/c1-7(2)3-4-16-12(17)9-5-8(20(14,18)19)6-10(15)11(9)13/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyWVCQPZPFOSFRHI-UHFFFAOYSA-N
XLogP3.18
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81454208
4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65368010
4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81453450
4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81454555
4-chloro-3-(cyclopropylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81453179
3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 115325505
propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454558
pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 102988339
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65398193
3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 18072891
1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 103491115

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride (CID 81454109) is 4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride is CC(C)CCNC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl.
What is the InChIKey of 4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is WVCQPZPFOSFRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO3S/c1-7(2)3-4-16-12(17)9-5-8(20(14,18)19)6-10(15)11(9)13/h5-7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 342.22 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 81454109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).