methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate

C14H18BrCl2NO4S2 — CID 3846926

IUPACmethyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)NS(=O)(=O)c1c(Cl)sc(Cl)c1Br
InChIInChI=1S/C14H18BrCl2NO4S2/c1-22-14(19)9(7-8-5-3-2-4-6-8)18-24(20,21)11-10(15)12(16)23-13(11)17/h8-9,18H,2-7H2,1H3
InChIKeyUVSVZXPKHJDLJG-UHFFFAOYSA-N
MW479.25 g/mol
LogP4.61
Rot. Bonds6

About methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate

methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate (PubChem CID 3846926) has the molecular formula C14H18BrCl2NO4S2 and a molecular weight of 479.25 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate
PubChem CID3846926
Molecular FormulaC14H18BrCl2NO4S2
Molecular Weight479.25 g/mol
Exact Mass476.92
IUPAC Namemethyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)NS(=O)(=O)c1c(Cl)sc(Cl)c1Br
InChIInChI=1S/C14H18BrCl2NO4S2/c1-22-14(19)9(7-8-5-3-2-4-6-8)18-24(20,21)11-10(15)12(16)23-13(11)17/h8-9,18H,2-7H2,1H3
InChIKeyUVSVZXPKHJDLJG-UHFFFAOYSA-N
XLogP4.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.25
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate
CID 74227202
methyl 3-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)propanoate
CID 3263184
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
CID 59949375
methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate
CID 102840978
2-(cyclopentylmethyl)-3-methoxy-3-oxopropanoic acid
CID 11672870
methyl (2S)-3-cyclohexyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10788530
(2R)-3-cyclohexyl-2-(propan-2-ylsulfonylamino)propanoic acid
CID 114264495
[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 91236701
methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
CID 46221151

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate?
The IUPAC name of methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate (CID 3846926) is methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate.
What is the SMILES notation for methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate?
The canonical SMILES for methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate is COC(=O)C(CC1CCCCC1)NS(=O)(=O)c1c(Cl)sc(Cl)c1Br.
What is the InChIKey of methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate?
The InChIKey is UVSVZXPKHJDLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrCl2NO4S2/c1-22-14(19)9(7-8-5-3-2-4-6-8)18-24(20,21)11-10(15)12(16)23-13(11)17/h8-9,18H,2-7H2,1H3.
What are the key properties of methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate?
methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate has a molecular weight of 479.25 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-cyclohexylpropanoate is sourced from PubChem (CID 3846926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).