methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate

C13H17Cl2NO4S — CID 43404937

IUPACmethyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO4S/c1-8(2)6-12(13(17)20-3)16-21(18,19)9-4-5-10(14)11(15)7-9/h4-5,7-8,12,16H,6H2,1-3H3
InChIKeyAWXSHKZYOUOLDE-UHFFFAOYSA-N
MW354.26 g/mol
LogP2.86
Rot. Bonds6

About methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate

methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate (PubChem CID 43404937) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
PubChem CID43404937
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Namemethyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO4S/c1-8(2)6-12(13(17)20-3)16-21(18,19)9-4-5-10(14)11(15)7-9/h4-5,7-8,12,16H,6H2,1-3H3
InChIKeyAWXSHKZYOUOLDE-UHFFFAOYSA-N
XLogP2.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404938
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 8798204
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 65480621
methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3781843
(3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid
CID 154155939
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
(2R)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
CID 2451311
3,4-dichloro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 43502121
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 3464013
(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]pentanediamide
CID 131855550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate (CID 43404937) is methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate?
The InChIKey is AWXSHKZYOUOLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-8(2)6-12(13(17)20-3)16-21(18,19)9-4-5-10(14)11(15)7-9/h4-5,7-8,12,16H,6H2,1-3H3.
What are the key properties of methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate?
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate has a molecular weight of 354.26 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 43404937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).