methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

C23H34N2O4S — CID 164615066

IUPACmethyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1S(=O)(=O)c1ccc(C)cc1)[C@@H]23
InChIInChI=1S/C23H34N2O4S/c1-17-10-12-19(13-11-17)30(27,28)25-16-18-6-4-14-24-15-5-7-20(23(18)24)21(25)8-3-9-22(26)29-2/h10-13,18,20-21,23H,3-9,14-16H2,1-2H3/t18-,20-,21-,23+/m1/s1
InChIKeyZNIHJSYQCRYKNQ-LPOZWGFCSA-N
MW434.60 g/mol
LogP3.20
Rot. Bonds6

About methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (PubChem CID 164615066) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
PubChem CID164615066
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Namemethyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1S(=O)(=O)c1ccc(C)cc1)[C@@H]23
InChIInChI=1S/C23H34N2O4S/c1-17-10-12-19(13-11-17)30(27,28)25-16-18-6-4-14-24-15-5-7-20(23(18)24)21(25)8-3-9-22(26)29-2/h10-13,18,20-21,23H,3-9,14-16H2,1-2H3/t18-,20-,21-,23+/m1/s1
InChIKeyZNIHJSYQCRYKNQ-LPOZWGFCSA-N
XLogP3.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The IUPAC name of methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (CID 164615066) is methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.
What is the SMILES notation for methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The canonical SMILES for methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1S(=O)(=O)c1ccc(C)cc1)[C@@H]23.
What is the InChIKey of methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The InChIKey is ZNIHJSYQCRYKNQ-LPOZWGFCSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-17-10-12-19(13-11-17)30(27,28)25-16-18-6-4-14-24-15-5-7-20(23(18)24)21(25)8-3-9-22(26)29-2/h10-13,18,20-21,23H,3-9,14-16H2,1-2H3/t18-,20-,21-,23+/m1/s1.
What are the key properties of methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate has a molecular weight of 434.60 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is sourced from PubChem (CID 164615066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).