ethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate

C15H19BrN2O5S — CID 166332451

IUPACethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)NC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O5S/c1-3-23-14(19)9-18(2)24(21,22)17-15(20)13-8-12(13)10-4-6-11(16)7-5-10/h4-7,12-13H,3,8-9H2,1-2H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyPOEYJEKWBGTUNQ-QWHCGFSZSA-N
MW419.30 g/mol
LogP1.41
Rot. Bonds7

About ethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate

ethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate (PubChem CID 166332451) has the molecular formula C15H19BrN2O5S and a molecular weight of 419.30 g/mol. Its IUPAC name is ethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate
PubChem CID166332451
Molecular FormulaC15H19BrN2O5S
Molecular Weight419.30 g/mol
Exact Mass418.02
IUPAC Nameethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)NC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O5S/c1-3-23-14(19)9-18(2)24(21,22)17-15(20)13-8-12(13)10-4-6-11(16)7-5-10/h4-7,12-13H,3,8-9H2,1-2H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyPOEYJEKWBGTUNQ-QWHCGFSZSA-N
XLogP1.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate?
The IUPAC name of ethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate (CID 166332451) is ethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate is CCOC(=O)CN(C)S(=O)(=O)NC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate?
The InChIKey is POEYJEKWBGTUNQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19BrN2O5S/c1-3-23-14(19)9-18(2)24(21,22)17-15(20)13-8-12(13)10-4-6-11(16)7-5-10/h4-7,12-13H,3,8-9H2,1-2H3,(H,17,20)/t12-,13+/m0/s1.
What are the key properties of ethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate?
ethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate has a molecular weight of 419.30 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]sulfamoyl-methylamino]acetate is sourced from PubChem (CID 166332451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).