methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate

C22H33N3O5S — CID 67542130

IUPACmethyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate
SMILESC=C[C@@H]1C[C@@]1(N)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCCCC(=O)OC
InChIInChI=1S/C22H33N3O5S/c1-3-17-16-22(17,23)21(27)25-31(28,29)19-13-10-9-12-18(19)24-15-11-7-5-4-6-8-14-20(26)30-2/h3,9-10,12-13,17,24H,1,4-8,11,14-16,23H2,2H3,(H,25,27)/t17-,22+/m1/s1
InChIKeyXJVLLQVOFSLFHW-VGSWGCGISA-N
MW451.59 g/mol
LogP2.71
Rot. Bonds14

About methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate

methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate (PubChem CID 67542130) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate.

Molecular Properties

Compound Namemethyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate
PubChem CID67542130
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Namemethyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate
SMILESC=C[C@@H]1C[C@@]1(N)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCCCC(=O)OC
InChIInChI=1S/C22H33N3O5S/c1-3-17-16-22(17,23)21(27)25-31(28,29)19-13-10-9-12-18(19)24-15-11-7-5-4-6-8-14-20(26)30-2/h3,9-10,12-13,17,24H,1,4-8,11,14-16,23H2,2H3,(H,25,27)/t17-,22+/m1/s1
InChIKeyXJVLLQVOFSLFHW-VGSWGCGISA-N
XLogP2.71
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate?
The IUPAC name of methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate (CID 67542130) is methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate.
What is the SMILES notation for methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate?
The canonical SMILES for methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate is C=C[C@@H]1C[C@@]1(N)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate?
The InChIKey is XJVLLQVOFSLFHW-VGSWGCGISA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-3-17-16-22(17,23)21(27)25-31(28,29)19-13-10-9-12-18(19)24-15-11-7-5-4-6-8-14-20(26)30-2/h3,9-10,12-13,17,24H,1,4-8,11,14-16,23H2,2H3,(H,25,27)/t17-,22+/m1/s1.
What are the key properties of methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate?
methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate has a molecular weight of 451.59 g/mol, XLogP of 2.71, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate is sourced from PubChem (CID 67542130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).