5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride

C13H18ClNO4S — CID 65367934

IUPAC5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride
SMILESCCCCNC(=O)Cc1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-3-4-7-15-13(16)9-10-5-6-11(19-2)12(8-10)20(14,17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,16)
InChIKeyQXWRMOLARDKGPC-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.08
Rot. Bonds7

About 5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride

5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride (PubChem CID 65367934) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride
PubChem CID65367934
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride
SMILESCCCCNC(=O)Cc1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-3-4-7-15-13(16)9-10-5-6-11(19-2)12(8-10)20(14,17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,16)
InChIKeyQXWRMOLARDKGPC-UHFFFAOYSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[2-(2-methoxypropylamino)-2-oxoethyl]benzenesulfonyl chloride
CID 102701097
5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65397075
2-methoxy-5-(2-oxopropyl)benzenesulfonyl chloride
CID 13106258
2-methoxy-5-(propylcarbamoyl)benzenesulfonyl chloride
CID 65368631
2-methoxyethyl 2-(3-chlorosulfonyl-4-methoxyphenyl)acetate
CID 65374498
N-[2-[(2-chloroacetyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 108575225
5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride
CID 114752088
2-methoxy-N-octyl-5-(2-oxopropyl)benzenesulfonamide
CID 15034440
2-(3,4-dimethoxyphenyl)-N-[3-(methylamino)propyl]acetamide
CID 43600817
2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368816
N-butyl-2-(2,5-dichloro-4-methoxyphenyl)acetamide
CID 110769539
5-(2-chloroethyl)-2-methoxybenzenesulfonyl chloride
CID 18700405

Frequently Asked Questions

What is the IUPAC name of 5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride (CID 65367934) is 5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride is CCCCNC(=O)Cc1ccc(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride?
The InChIKey is QXWRMOLARDKGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-3-4-7-15-13(16)9-10-5-6-11(19-2)12(8-10)20(14,17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,16).
What are the key properties of 5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride?
5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 65367934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).