(2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C35H42N6O9S2 — CID 20707482

IUPAC(2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OCC(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CCCC1C
InChIInChI=1S/C35H42N6O9S2/c1-20-10-9-11-21(2)31(20)49-34(43)30-25(36-6)18-41-33(30)37-32(38-41)22-12-14-26(47-7)24(16-22)39-51(44)50-28-17-23(35(3,4)5)13-15-27(28)48-19-29(42)40-52(8,45)46/h12-18,20-21,31,39H,9-11,19H2,1-5,7-8H3,(H,37,38)(H,40,42)
InChIKeyRMAFAGPUNHBGLJ-UHFFFAOYSA-N
MW754.89 g/mol
LogP5.69
Rot. Bonds12

About (2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20707482) has the molecular formula C35H42N6O9S2 and a molecular weight of 754.89 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20707482
Molecular FormulaC35H42N6O9S2
Molecular Weight754.89 g/mol
Exact Mass754.25
IUPAC Name(2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OCC(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CCCC1C
InChIInChI=1S/C35H42N6O9S2/c1-20-10-9-11-21(2)31(20)49-34(43)30-25(36-6)18-41-33(30)37-32(38-41)22-12-14-26(47-7)24(16-22)39-51(44)50-28-17-23(35(3,4)5)13-15-27(28)48-19-29(42)40-52(8,45)46/h12-18,20-21,31,39H,9-11,19H2,1-5,7-8H3,(H,37,38)(H,40,42)
InChIKeyRMAFAGPUNHBGLJ-UHFFFAOYSA-N
XLogP5.69
TPSA183.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.89
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20707482) is (2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OCC(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CCCC1C.
What is the InChIKey of (2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is RMAFAGPUNHBGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O9S2/c1-20-10-9-11-21(2)31(20)49-34(43)30-25(36-6)18-41-33(30)37-32(38-41)22-12-14-26(47-7)24(16-22)39-51(44)50-28-17-23(35(3,4)5)13-15-27(28)48-19-29(42)40-52(8,45)46/h12-18,20-21,31,39H,9-11,19H2,1-5,7-8H3,(H,37,38)(H,40,42).
What are the key properties of (2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 754.89 g/mol, XLogP of 5.69, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylcyclohexyl) 2-[3-[[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]phenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20707482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).