methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate

C21H22F3NO6S2 — CID 57430536

IUPACmethyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)C1
InChIInChI=1S/C21H22F3NO6S2/c1-31-20(26)14-6-5-7-15(12-14)25-33(29,30)19-13-17(10-11-18(19)21(22,23)24)32(27,28)16-8-3-2-4-9-16/h2-4,8-11,13-15,25H,5-7,12H2,1H3
InChIKeyKWWPIUNHJUUNEW-UHFFFAOYSA-N
MW505.54 g/mol
LogP3.55
Rot. Bonds6

About methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate

methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate (PubChem CID 57430536) has the molecular formula C21H22F3NO6S2 and a molecular weight of 505.54 g/mol. Its IUPAC name is methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
PubChem CID57430536
Molecular FormulaC21H22F3NO6S2
Molecular Weight505.54 g/mol
Exact Mass505.08
IUPAC Namemethyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)C1
InChIInChI=1S/C21H22F3NO6S2/c1-31-20(26)14-6-5-7-15(12-14)25-33(29,30)19-13-17(10-11-18(19)21(22,23)24)32(27,28)16-8-3-2-4-9-16/h2-4,8-11,13-15,25H,5-7,12H2,1H3
InChIKeyKWWPIUNHJUUNEW-UHFFFAOYSA-N
XLogP3.55
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate (CID 57430536) is methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate is COC(=O)C1CCCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)C1.
What is the InChIKey of methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate?
The InChIKey is KWWPIUNHJUUNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO6S2/c1-31-20(26)14-6-5-7-15(12-14)25-33(29,30)19-13-17(10-11-18(19)21(22,23)24)32(27,28)16-8-3-2-4-9-16/h2-4,8-11,13-15,25H,5-7,12H2,1H3.
What are the key properties of methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate?
methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate has a molecular weight of 505.54 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 57430536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).