methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate

C14H20ClNO4S — CID 116815015

IUPACmethyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)CCCCCl
InChIInChI=1S/C14H20ClNO4S/c1-20-14(17)13(11-12-7-3-2-4-8-12)16-21(18,19)10-6-5-9-15/h2-4,7-8,13,16H,5-6,9-11H2,1H3
InChIKeyTUAASEXYJZXIEW-UHFFFAOYSA-N
MW333.84 g/mol
LogP1.71
Rot. Bonds9

About methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate

methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate (PubChem CID 116815015) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
PubChem CID116815015
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Namemethyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)CCCCCl
InChIInChI=1S/C14H20ClNO4S/c1-20-14(17)13(11-12-7-3-2-4-8-12)16-21(18,19)10-6-5-9-15/h2-4,7-8,13,16H,5-6,9-11H2,1H3
InChIKeyTUAASEXYJZXIEW-UHFFFAOYSA-N
XLogP1.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate
CID 140990978
chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate
CID 174358903
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate
CID 101343894
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61359341
2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 63246185

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate?
The IUPAC name of methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate (CID 116815015) is methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NS(=O)(=O)CCCCCl.
What is the InChIKey of methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate?
The InChIKey is TUAASEXYJZXIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-20-14(17)13(11-12-7-3-2-4-8-12)16-21(18,19)10-6-5-9-15/h2-4,7-8,13,16H,5-6,9-11H2,1H3.
What are the key properties of methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate?
methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate has a molecular weight of 333.84 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate is sourced from PubChem (CID 116815015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).