5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride

C13H18ClNO4S — CID 66241609

IUPAC5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride
SMILESCCCC(=O)NC(C)c1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-4-5-13(16)15-9(2)10-6-7-11(19-3)12(8-10)20(14,17)18/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyXXMAYZBDLIXDOA-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.60
Rot. Bonds6

About 5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride

5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride (PubChem CID 66241609) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride
PubChem CID66241609
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride
SMILESCCCC(=O)NC(C)c1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-4-5-13(16)15-9(2)10-6-7-11(19-3)12(8-10)20(14,17)18/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyXXMAYZBDLIXDOA-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368816
5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride
CID 134424202
5-[1-(difluoromethylsulfonylamino)ethyl]-2-methoxybenzenesulfonyl chloride
CID 66243261
N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 40636094
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 43701574
N-[1-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-methylpropanamide
CID 66242650
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55595817
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride
CID 114873935
5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride
CID 114752088
6-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 61166957
3-[4-(diethylsulfamoyl)phenyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 43873897

Frequently Asked Questions

What is the IUPAC name of 5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride (CID 66241609) is 5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride is CCCC(=O)NC(C)c1ccc(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride?
The InChIKey is XXMAYZBDLIXDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-4-5-13(16)15-9(2)10-6-7-11(19-3)12(8-10)20(14,17)18/h6-9H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride?
5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 66241609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).