methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate

C19H21N5O5S — CID 135150615

IUPACmethyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2[C@@H]3CC[C@H]2[C@@H]2CN(C(=O)c4cn[nH]n4)C[C@@H]23)c1
InChIInChI=1S/C19H21N5O5S/c1-29-19(26)11-3-2-4-12(7-11)30(27,28)24-16-5-6-17(24)14-10-23(9-13(14)16)18(25)15-8-20-22-21-15/h2-4,7-8,13-14,16-17H,5-6,9-10H2,1H3,(H,20,21,22)/t13-,14+,16+,17-
InChIKeyGARJOOHREKPGRA-ULAZLLGUSA-N
MW431.47 g/mol
LogP0.51
Rot. Bonds4

About methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate

methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate (PubChem CID 135150615) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate
PubChem CID135150615
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC Namemethyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2[C@@H]3CC[C@H]2[C@@H]2CN(C(=O)c4cn[nH]n4)C[C@@H]23)c1
InChIInChI=1S/C19H21N5O5S/c1-29-19(26)11-3-2-4-12(7-11)30(27,28)24-16-5-6-17(24)14-10-23(9-13(14)16)18(25)15-8-20-22-21-15/h2-4,7-8,13-14,16-17H,5-6,9-10H2,1H3,(H,20,21,22)/t13-,14+,16+,17-
InChIKeyGARJOOHREKPGRA-ULAZLLGUSA-N
XLogP0.51
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate?
The IUPAC name of methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate (CID 135150615) is methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N2[C@@H]3CC[C@H]2[C@@H]2CN(C(=O)c4cn[nH]n4)C[C@@H]23)c1.
What is the InChIKey of methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate?
The InChIKey is GARJOOHREKPGRA-ULAZLLGUSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-29-19(26)11-3-2-4-12(7-11)30(27,28)24-16-5-6-17(24)14-10-23(9-13(14)16)18(25)15-8-20-22-21-15/h2-4,7-8,13-14,16-17H,5-6,9-10H2,1H3,(H,20,21,22)/t13-,14+,16+,17-.
What are the key properties of methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate?
methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate has a molecular weight of 431.47 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate is sourced from PubChem (CID 135150615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).