methyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate

C12H14Cl2N2O5S — CID 126508879

IUPACmethyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2O5S/c1-21-11(17)3-2-4-16-12(18)7-5-10(22(15,19)20)9(14)6-8(7)13/h5-6H,2-4H2,1H3,(H,16,18)(H2,15,19,20)
InChIKeyHPOYDHZZGCZYRF-UHFFFAOYSA-N
MW369.23 g/mol
LogP1.32
Rot. Bonds6

About methyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate

methyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate (PubChem CID 126508879) has the molecular formula C12H14Cl2N2O5S and a molecular weight of 369.23 g/mol. Its IUPAC name is methyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate
PubChem CID126508879
Molecular FormulaC12H14Cl2N2O5S
Molecular Weight369.23 g/mol
Exact Mass368.00
IUPAC Namemethyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2O5S/c1-21-11(17)3-2-4-16-12(18)7-5-10(22(15,19)20)9(14)6-8(7)13/h5-6H,2-4H2,1H3,(H,16,18)(H2,15,19,20)
InChIKeyHPOYDHZZGCZYRF-UHFFFAOYSA-N
XLogP1.32
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 51.32
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-butyl-2,4-dichloro-5-sulfamoylbenzamide
CID 34852311
2,4-dichloro-N-(2-hydroxyethyl)-5-sulfamoylbenzamide
CID 12698192
2,4-dichloro-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 21189414
2,4-dichloro-N-cyclohexyl-5-sulfamoylbenzamide
CID 60635034
2,4-Dichloro-5-(morpholine-4-carbonyl)benzenesulfonamide
CID 60635890
N-benzyl-2,4-dichloro-5-sulfamoylbenzamide
CID 126507182
3-[(2,4-Dichloro-5-sulfamoyl-benzoyl)amino]propyl acetate
CID 126507183
2,4-dichloro-N-(3-hydroxypropyl)-5-sulfamoyl-benzamide
CID 126508709
4-[(2,4-Dichloro-5-sulfamoylbenzoyl)amino]butanoic acid
CID 126508712
2,4-dichloro-5-(1-pyrrolidinylsulfonyl)-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2941547
2,4-dichloro-5-[(dimethylamino)sulfonyl]-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2953771
N-benzyl-2,4-dichloro-5-[(dimethylamino)sulfonyl]benzamide
CID 2171497

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate (CID 126508879) is methyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate is COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl.
What is the InChIKey of methyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate?
The InChIKey is HPOYDHZZGCZYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O5S/c1-21-11(17)3-2-4-16-12(18)7-5-10(22(15,19)20)9(14)6-8(7)13/h5-6H,2-4H2,1H3,(H,16,18)(H2,15,19,20).
What are the key properties of methyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate?
methyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate has a molecular weight of 369.23 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]butanoate is sourced from PubChem (CID 126508879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).