(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C21H25BrN2O2S — CID 67495807

IUPAC(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCSCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C21H25BrN2O2S/c1-2-27-12-11-23-19(25)17-15-7-8-16(21(15)9-10-21)18(17)20(26)24-14-5-3-13(22)4-6-14/h3-8,15-18H,2,9-12H2,1H3,(H,23,25)(H,24,26)/t15-,16+,17-,18-/m1/s1
InChIKeyOZAUEVZGPQBNNT-XMTFNYHQSA-N
MW449.41 g/mol
LogP4.09
Rot. Bonds7

About (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495807) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495807
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCSCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C21H25BrN2O2S/c1-2-27-12-11-23-19(25)17-15-7-8-16(21(15)9-10-21)18(17)20(26)24-14-5-3-13(22)4-6-14/h3-8,15-18H,2,9-12H2,1H3,(H,23,25)(H,24,26)/t15-,16+,17-,18-/m1/s1
InChIKeyOZAUEVZGPQBNNT-XMTFNYHQSA-N
XLogP4.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495807) is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CCSCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is OZAUEVZGPQBNNT-XMTFNYHQSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-2-27-12-11-23-19(25)17-15-7-8-16(21(15)9-10-21)18(17)20(26)24-14-5-3-13(22)4-6-14/h3-8,15-18H,2,9-12H2,1H3,(H,23,25)(H,24,26)/t15-,16+,17-,18-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 449.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).