3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride

C13H17ClFNO4S — CID 65372773

IUPAC3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(CC)NC(=O)c1cc(F)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClFNO4S/c1-4-9(5-2)16-13(17)8-6-10(15)12(20-3)11(7-8)21(14,18)19/h6-7,9H,4-5H2,1-3H3,(H,16,17)
InChIKeyXFDSNEZIHXOOSF-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.68
Rot. Bonds6

About 3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride

3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65372773) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65372773
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(CC)NC(=O)c1cc(F)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClFNO4S/c1-4-9(5-2)16-13(17)8-6-10(15)12(20-3)11(7-8)21(14,18)19/h6-7,9H,4-5H2,1-3H3,(H,16,17)
InChIKeyXFDSNEZIHXOOSF-UHFFFAOYSA-N
XLogP2.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 115408885
2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65398809
5-(1-cyclopropylethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 65370368
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 43381750
2,3-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372770
5-(dimethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 65372377
pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 102988385
3-fluoro-2-methoxy-5-[methyl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371862
1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 65374159
4-amino-3,5-difluoro-N-pentan-3-ylbenzamide
CID 63187133
3,5-difluoro-4-(methylamino)-N-pentan-3-ylbenzamide
CID 55157890
3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 80716247

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride (CID 65372773) is 3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride is CCC(CC)NC(=O)c1cc(F)c(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is XFDSNEZIHXOOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-4-9(5-2)16-13(17)8-6-10(15)12(20-3)11(7-8)21(14,18)19/h6-7,9H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride?
3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 337.80 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65372773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).