methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate

C15H20ClNO4S — CID 72691046

IUPACmethyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C15H20ClNO4S/c1-11(2)10-14(15(18)21-3)17-22(19,20)9-8-12-6-4-5-7-13(12)16/h4-9,11,14,17H,10H2,1-3H3
InChIKeyYQQZXQXPQBYRFW-UHFFFAOYSA-N
MW345.85 g/mol
LogP2.82
Rot. Bonds7

About methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate

methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate (PubChem CID 72691046) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate
PubChem CID72691046
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Namemethyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C15H20ClNO4S/c1-11(2)10-14(15(18)21-3)17-22(19,20)9-8-12-6-4-5-7-13(12)16/h4-9,11,14,17H,10H2,1-3H3
InChIKeyYQQZXQXPQBYRFW-UHFFFAOYSA-N
XLogP2.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[2-(2-chlorophenyl)ethenylsulfonylamino]carbamate
CID 72685063
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate
CID 76912329
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate
CID 3840531
methyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]amino]-4-methylpentanoate
CID 51162400
ethyl 5-(2-chlorophenyl)-3-methoxypenta-2,4-dienoate
CID 54351408
methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate
CID 103100554
methyl 2-(2-methoxyethylsulfonylamino)-4-methylpentanoate
CID 55014263
methyl (2R)-2-(chloroamino)-4-methylpentanoate
CID 59125779
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate (CID 72691046) is methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NS(=O)(=O)C=Cc1ccccc1Cl.
What is the InChIKey of methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate?
The InChIKey is YQQZXQXPQBYRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c1-11(2)10-14(15(18)21-3)17-22(19,20)9-8-12-6-4-5-7-13(12)16/h4-9,11,14,17H,10H2,1-3H3.
What are the key properties of methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate?
methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate has a molecular weight of 345.85 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 72691046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).