2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride

C13H18ClNO5S — CID 115949346

IUPAC2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride
SMILESCOc1c(NC(=O)COC(C)C)cc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H18ClNO5S/c1-8(2)20-7-12(16)15-10-5-9(3)6-11(13(10)19-4)21(14,17)18/h5-6,8H,7H2,1-4H3,(H,15,16)
InChIKeyXNUSCKXQHQJEHL-UHFFFAOYSA-N
MW335.81 g/mol
LogP2.29
Rot. Bonds6

About 2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride

2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride (PubChem CID 115949346) has the molecular formula C13H18ClNO5S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride
PubChem CID115949346
Molecular FormulaC13H18ClNO5S
Molecular Weight335.81 g/mol
Exact Mass335.06
IUPAC Name2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride
SMILESCOc1c(NC(=O)COC(C)C)cc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H18ClNO5S/c1-8(2)20-7-12(16)15-10-5-9(3)6-11(13(10)19-4)21(14,17)18/h5-6,8H,7H2,1-4H3,(H,15,16)
InChIKeyXNUSCKXQHQJEHL-UHFFFAOYSA-N
XLogP2.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-propan-2-yloxyacetamide
CID 47410584
2-bromo-4-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride
CID 112602478
N-(5-chloro-2,4-dimethoxyphenyl)-2-propan-2-yloxyacetamide
CID 47410572
N-(2-chloro-5-methoxyphenyl)-2-propan-2-yloxyacetamide
CID 47423695
N-(5-chloro-2-methoxyphenyl)-2-propan-2-yloxyacetamide
CID 47412284
3-ethyl-5-methyl-4-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride
CID 115949334
3-chloro-2-methoxy-5-methylbenzenesulfonyl chloride
CID 84708493
N-(2-amino-4,5-dimethylphenyl)-2-propan-2-yloxyacetamide
CID 112601871
2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911938
N-[2-methyl-5-(methylsulfamoyl)phenyl]-2-propan-2-yloxyacetamide
CID 47413216
N-[2-chloro-5-(methanesulfonamido)phenyl]-2-propan-2-yloxyacetamide
CID 115949813
N-[2-(difluoromethylsulfonyl)phenyl]-2-propan-2-yloxyacetamide
CID 115593870

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride?
The IUPAC name of 2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride (CID 115949346) is 2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride.
What is the SMILES notation for 2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride?
The canonical SMILES for 2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride is COc1c(NC(=O)COC(C)C)cc(C)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride?
The InChIKey is XNUSCKXQHQJEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5S/c1-8(2)20-7-12(16)15-10-5-9(3)6-11(13(10)19-4)21(14,17)18/h5-6,8H,7H2,1-4H3,(H,15,16).
What are the key properties of 2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride?
2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride has a molecular weight of 335.81 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-3-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride is sourced from PubChem (CID 115949346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).