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

C12H16ClNO4S2 — CID 31854379

IUPACmethyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NS(=O)(=O)c2ccc(Cl)s2)CCCCC1
InChIInChI=1S/C12H16ClNO4S2/c1-18-11(15)12(7-3-2-4-8-12)14-20(16,17)10-6-5-9(13)19-10/h5-6,14H,2-4,7-8H2,1H3
InChIKeyGPLAFKFOBGYPDH-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.56
Rot. Bonds4

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

methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate (PubChem CID 31854379) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate
PubChem CID31854379
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Namemethyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NS(=O)(=O)c2ccc(Cl)s2)CCCCC1
InChIInChI=1S/C12H16ClNO4S2/c1-18-11(15)12(7-3-2-4-8-12)14-20(16,17)10-6-5-9(13)19-10/h5-6,14H,2-4,7-8H2,1H3
InChIKeyGPLAFKFOBGYPDH-UHFFFAOYSA-N
XLogP2.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate (CID 31854379) is methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate is COC(=O)C1(NS(=O)(=O)c2ccc(Cl)s2)CCCCC1.
What is the InChIKey of methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate?
The InChIKey is GPLAFKFOBGYPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-18-11(15)12(7-3-2-4-8-12)14-20(16,17)10-6-5-9(13)19-10/h5-6,14H,2-4,7-8H2,1H3.
What are the key properties of methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate?
methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 31854379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).