2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride

C13H18ClNO4S — CID 114873935

IUPAC2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride
SMILESCCC(C)CC(=O)Nc1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-4-9(2)7-13(16)15-10-5-6-11(19-3)12(8-10)20(14,17)18/h5-6,8-9H,4,7H2,1-3H3,(H,15,16)
InChIKeyWOJMTKVTUNOPFL-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.00
Rot. Bonds6

About 2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride

2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride (PubChem CID 114873935) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride
PubChem CID114873935
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride
SMILESCCC(C)CC(=O)Nc1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-4-9(2)7-13(16)15-10-5-6-11(19-3)12(8-10)20(14,17)18/h5-6,8-9H,4,7H2,1-3H3,(H,15,16)
InChIKeyWOJMTKVTUNOPFL-UHFFFAOYSA-N
XLogP3.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride
CID 114752088
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-3-methylbutanamide
CID 9474134
N-(2-methoxy-5-sulfamoylphenyl)-3-methylpentanamide
CID 114876342
2-methoxy-5-(pyridine-2-carbonylamino)benzenesulfonyl chloride
CID 43093324
5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride
CID 66241609
2-[butan-2-yl(methylsulfonyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113148752
2-chloro-4-(3-methylpentanoylamino)benzoic acid
CID 114873676
2-methoxy-5-(1H-pyrazole-5-carbonylamino)benzenesulfonyl chloride
CID 63084251
N-(3-fluoro-4-hydroxyphenyl)-3-methylpentanamide
CID 114875158
5-acetyl-2-methoxybenzenesulfonyl chloride
CID 4737384
2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368816
N-(3-amino-4-methoxyphenyl)-3-ethyl-4-methylpentanamide;hydrochloride
CID 119419024

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride?
The IUPAC name of 2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride (CID 114873935) is 2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride.
What is the SMILES notation for 2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride?
The canonical SMILES for 2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride is CCC(C)CC(=O)Nc1ccc(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride?
The InChIKey is WOJMTKVTUNOPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-4-9(2)7-13(16)15-10-5-6-11(19-3)12(8-10)20(14,17)18/h5-6,8-9H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride?
2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride is sourced from PubChem (CID 114873935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).