methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate

C14H19Br2NO4S2 — CID 3575655

IUPACmethyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate
SMILESCOC(=O)C(CC1CCCCC1)NS(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H19Br2NO4S2/c1-21-14(18)11(7-9-5-3-2-4-6-9)17-23(19,20)12-8-10(15)13(16)22-12/h8-9,11,17H,2-7H2,1H3
InChIKeyCONWJRFHRBTEIF-UHFFFAOYSA-N
MW489.25 g/mol
LogP4.06
Rot. Bonds6

About methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate

methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate (PubChem CID 3575655) has the molecular formula C14H19Br2NO4S2 and a molecular weight of 489.25 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate
PubChem CID3575655
Molecular FormulaC14H19Br2NO4S2
Molecular Weight489.25 g/mol
Exact Mass486.91
IUPAC Namemethyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate
SMILESCOC(=O)C(CC1CCCCC1)NS(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H19Br2NO4S2/c1-21-14(18)11(7-9-5-3-2-4-6-9)17-23(19,20)12-8-10(15)13(16)22-12/h8-9,11,17H,2-7H2,1H3
InChIKeyCONWJRFHRBTEIF-UHFFFAOYSA-N
XLogP4.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(5-Bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 4280742
methyl (2S,3S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylpentanoate
CID 21356110
Methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylpentanoate
CID 22500743
Methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate
CID 3822267
Ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate
CID 3860859
4-[[(5-Bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 4280741
Methyl 3-cyclohexyl-2-(thiophen-2-ylsulfonylamino)propanoate
CID 4347709
methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylpentanoate
CID 8348721
methyl (2S,3R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylpentanoate
CID 8349420
methyl (2R,3S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylpentanoate
CID 8349426
1-[(2,5-Dibromothiophen-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 43091662
1-[(5-Bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid
CID 43343840

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate (CID 3575655) is methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate is COC(=O)C(CC1CCCCC1)NS(=O)(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate?
The InChIKey is CONWJRFHRBTEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO4S2/c1-21-14(18)11(7-9-5-3-2-4-6-9)17-23(19,20)12-8-10(15)13(16)22-12/h8-9,11,17H,2-7H2,1H3.
What are the key properties of methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate?
methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate has a molecular weight of 489.25 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate is sourced from PubChem (CID 3575655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).