4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate

C12H15BrNO4S2- — CID 4280741

IUPAC4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H16BrNO4S2/c13-10-5-6-11(19-10)20(17,18)14-7-8-1-3-9(4-2-8)12(15)16/h5-6,8-9,14H,1-4,7H2,(H,15,16)/p-1
InChIKeyKLNIJOSOCNFJCV-UHFFFAOYSA-M
MW381.29 g/mol
LogP1.35
Rot. Bonds5

About 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate

4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 4280741) has the molecular formula C12H15BrNO4S2- and a molecular weight of 381.29 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID4280741
Molecular FormulaC12H15BrNO4S2-
Molecular Weight381.29 g/mol
Exact Mass379.96
IUPAC Name4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H16BrNO4S2/c13-10-5-6-11(19-10)20(17,18)14-7-8-1-3-9(4-2-8)12(15)16/h5-6,8-9,14H,1-4,7H2,(H,15,16)/p-1
InChIKeyKLNIJOSOCNFJCV-UHFFFAOYSA-M
XLogP1.35
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate (CID 4280741) is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate is O=C([O-])C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is KLNIJOSOCNFJCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16BrNO4S2/c13-10-5-6-11(19-10)20(17,18)14-7-8-1-3-9(4-2-8)12(15)16/h5-6,8-9,14H,1-4,7H2,(H,15,16)/p-1.
What are the key properties of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 381.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 4280741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).