methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate

C13H17ClN2O5S — CID 3849516

IUPACmethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate
SMILESCOC(=O)CCCNS(=O)(=O)c1ccc(NC(C)=O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O5S/c1-9(17)16-12-6-5-10(8-11(12)14)22(19,20)15-7-3-4-13(18)21-2/h5-6,8,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyIFYCPPYTMZUJQB-UHFFFAOYSA-N
MW348.81 g/mol
LogP1.53
Rot. Bonds7

About methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate

methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate (PubChem CID 3849516) has the molecular formula C13H17ClN2O5S and a molecular weight of 348.81 g/mol. Its IUPAC name is methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate
PubChem CID3849516
Molecular FormulaC13H17ClN2O5S
Molecular Weight348.81 g/mol
Exact Mass348.05
IUPAC Namemethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate
SMILESCOC(=O)CCCNS(=O)(=O)c1ccc(NC(C)=O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O5S/c1-9(17)16-12-6-5-10(8-11(12)14)22(19,20)15-7-3-4-13(18)21-2/h5-6,8,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyIFYCPPYTMZUJQB-UHFFFAOYSA-N
XLogP1.53
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-(3-propoxypropylsulfamoyl)phenyl]acetamide
CID 3870575
N-[2-chloro-4-(2-cyanoethylsulfamoyl)phenyl]acetamide
CID 3465665
N-[2-chloro-4-(cyclopropylmethylsulfamoyl)phenyl]acetamide
CID 25038635
N-[2-chloro-4-[(2-chlorophenyl)methylsulfamoyl]phenyl]acetamide
CID 25037659
N-[2-chloro-4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]acetamide
CID 3751983
methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate
CID 61249062
N-[2-chloro-4-[(3-chlorophenyl)methylsulfamoyl]phenyl]acetamide
CID 5016142
ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate
CID 106545378
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2-chloro-4-methylphenyl)propanamide
CID 86884406
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
N-[2-chloro-4-[(3,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 25043861
N-[2-chloro-4-[(2-chloro-4-fluorophenyl)methylsulfamoyl]phenyl]acetamide
CID 25038184

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate?
The IUPAC name of methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate (CID 3849516) is methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate is COC(=O)CCCNS(=O)(=O)c1ccc(NC(C)=O)c(Cl)c1.
What is the InChIKey of methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate?
The InChIKey is IFYCPPYTMZUJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5S/c1-9(17)16-12-6-5-10(8-11(12)14)22(19,20)15-7-3-4-13(18)21-2/h5-6,8,15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate?
methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate has a molecular weight of 348.81 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 3849516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).