methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate

C14H20BrNO4S2 — CID 3822267

IUPACmethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C14H20BrNO4S2/c1-20-14(17)11(9-10-5-3-2-4-6-10)16-22(18,19)13-8-7-12(15)21-13/h7-8,10-11,16H,2-6,9H2,1H3
InChIKeyUMRJKFYEISDAPP-UHFFFAOYSA-N
MW410.36 g/mol
LogP3.30
Rot. Bonds6

About methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate

methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate (PubChem CID 3822267) has the molecular formula C14H20BrNO4S2 and a molecular weight of 410.36 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate
PubChem CID3822267
Molecular FormulaC14H20BrNO4S2
Molecular Weight410.36 g/mol
Exact Mass409.00
IUPAC Namemethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C14H20BrNO4S2/c1-20-14(17)11(9-10-5-3-2-4-6-10)16-22(18,19)13-8-7-12(15)21-13/h7-8,10-11,16H,2-6,9H2,1H3
InChIKeyUMRJKFYEISDAPP-UHFFFAOYSA-N
XLogP3.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate?
The IUPAC name of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate (CID 3822267) is methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate.
What is the SMILES notation for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate?
The canonical SMILES for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate is COC(=O)C(CC1CCCCC1)NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate?
The InChIKey is UMRJKFYEISDAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S2/c1-20-14(17)11(9-10-5-3-2-4-6-10)16-22(18,19)13-8-7-12(15)21-13/h7-8,10-11,16H,2-6,9H2,1H3.
What are the key properties of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate?
methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate has a molecular weight of 410.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-cyclohexylpropanoate is sourced from PubChem (CID 3822267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).