ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate

C16H19BrF3NO4S — CID 39999340

IUPACethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)c(Br)c1
InChIInChI=1S/C16H19BrF3NO4S/c1-2-25-15(22)10-6-7-14(13(17)8-10)26(23,24)21-12-5-3-4-11(9-12)16(18,19)20/h6-8,11-12,21H,2-5,9H2,1H3/t11-,12-/m0/s1
InChIKeyMHXQOPVIRRWWCA-RYUDHWBXSA-N
MW458.30 g/mol
LogP4.03
Rot. Bonds5

About ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate

ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate (PubChem CID 39999340) has the molecular formula C16H19BrF3NO4S and a molecular weight of 458.30 g/mol. Its IUPAC name is ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate
PubChem CID39999340
Molecular FormulaC16H19BrF3NO4S
Molecular Weight458.30 g/mol
Exact Mass457.02
IUPAC Nameethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)c(Br)c1
InChIInChI=1S/C16H19BrF3NO4S/c1-2-25-15(22)10-6-7-14(13(17)8-10)26(23,24)21-12-5-3-4-11(9-12)16(18,19)20/h6-8,11-12,21H,2-5,9H2,1H3/t11-,12-/m0/s1
InChIKeyMHXQOPVIRRWWCA-RYUDHWBXSA-N
XLogP4.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate (CID 39999340) is ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate?
The InChIKey is MHXQOPVIRRWWCA-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H19BrF3NO4S/c1-2-25-15(22)10-6-7-14(13(17)8-10)26(23,24)21-12-5-3-4-11(9-12)16(18,19)20/h6-8,11-12,21H,2-5,9H2,1H3/t11-,12-/m0/s1.
What are the key properties of ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate?
ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate has a molecular weight of 458.30 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate is sourced from PubChem (CID 39999340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).