methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate

C12H16ClNO4S — CID 3282409

IUPACmethyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)CCCNS(=O)(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C12H16ClNO4S/c1-9-5-6-10(8-11(9)13)19(16,17)14-7-3-4-12(15)18-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyWISYZTYBJKQORE-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.88
Rot. Bonds6

About methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate

methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate (PubChem CID 3282409) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate
PubChem CID3282409
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Namemethyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)CCCNS(=O)(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C12H16ClNO4S/c1-9-5-6-10(8-11(9)13)19(16,17)14-7-3-4-12(15)18-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyWISYZTYBJKQORE-UHFFFAOYSA-N
XLogP1.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.88
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

Ethyl 2-[(3-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921197
4-(Toluene-4-sulfonylamino)-butyric acid ethyl ester
CID 4548728
4-(Tosylamino)butyric acid methyl ester
CID 8401758
4-[[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 1582730
Tert-butyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate
CID 3747946
Methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate
CID 4986235
Methyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 8401770
Ethyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate
CID 60640470
Ethyl 1-(3-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 1455198
ethyl (2S)-2-[[4-(bromomethyl)-3-chlorophenyl]sulfonylamino]-4-methylpentanoate
CID 18651018
Amino 4-[(4-methylphenyl)sulfonylamino]butanoate;hydrochloride
CID 67626591
methyl (Z)-6-[(5S)-5-[[(3,4-dichlorophenyl)sulfonylamino]methyl]cyclopenten-1-yl]hex-4-enoate
CID 67797273

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate (CID 3282409) is methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate is COC(=O)CCCNS(=O)(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is WISYZTYBJKQORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-9-5-6-10(8-11(9)13)19(16,17)14-7-3-4-12(15)18-2/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate?
methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 305.78 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 3282409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).