2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride

C13H18ClNO5S — CID 65367566

IUPAC2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCCNC(=O)c1ccc(COC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO5S/c1-19-7-3-6-15-13(16)10-4-5-11(9-20-2)12(8-10)21(14,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyKXKMYBFNPAWEGX-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.53
Rot. Bonds8

About 2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride

2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65367566) has the molecular formula C13H18ClNO5S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
PubChem CID65367566
Molecular FormulaC13H18ClNO5S
Molecular Weight335.81 g/mol
Exact Mass335.06
IUPAC Name2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCCNC(=O)c1ccc(COC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO5S/c1-19-7-3-6-15-13(16)10-4-5-11(9-20-2)12(8-10)21(14,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyKXKMYBFNPAWEGX-UHFFFAOYSA-N
XLogP1.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65397363
2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65368304
2-ethyl-5-(2-methoxyethylcarbamoyl)benzenesulfonyl chloride
CID 65368607
5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride
CID 65368758
butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65395963
2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65397171
3-(ethylsulfamoyl)-4-methoxy-N-(3-methoxypropyl)benzamide
CID 45373616
1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65374161
5-[ethyl(propan-2-yl)carbamoyl]-2-(methoxymethyl)benzenesulfonyl chloride
CID 65370308
3-chloro-4-fluoro-N-(3-methoxypropyl)benzamide
CID 110764723
5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65397075
2-methoxy-5-(propylcarbamoyl)benzenesulfonyl chloride
CID 65368631

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride (CID 65367566) is 2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride is COCCCNC(=O)c1ccc(COC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is KXKMYBFNPAWEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5S/c1-19-7-3-6-15-13(16)10-4-5-11(9-20-2)12(8-10)21(14,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of 2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 335.81 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65367566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).