(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C34H40N6O8S2 — CID 20707467

IUPAC(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OC(C)C(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C34H40N6O8S2/c1-18-9-12-27(46-23(6)33(41)39-50(8,44)45)28(15-18)48-49(43)38-25-16-24(11-10-20(25)3)31-36-32-29(26(35-7)17-40(32)37-31)34(42)47-30-21(4)13-19(2)14-22(30)5/h9-12,15-17,19,21-23,30,38H,13-14H2,1-6,8H3,(H,36,37)(H,39,41)
InChIKeySGTGPTXQZOLCOW-UHFFFAOYSA-N
MW724.86 g/mol
LogP5.64
Rot. Bonds11

About (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20707467) has the molecular formula C34H40N6O8S2 and a molecular weight of 724.86 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20707467
Molecular FormulaC34H40N6O8S2
Molecular Weight724.86 g/mol
Exact Mass724.23
IUPAC Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OC(C)C(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C34H40N6O8S2/c1-18-9-12-27(46-23(6)33(41)39-50(8,44)45)28(15-18)48-49(43)38-25-16-24(11-10-20(25)3)31-36-32-29(26(35-7)17-40(32)37-31)34(42)47-30-21(4)13-19(2)14-22(30)5/h9-12,15-17,19,21-23,30,38H,13-14H2,1-6,8H3,(H,36,37)(H,39,41)
InChIKeySGTGPTXQZOLCOW-UHFFFAOYSA-N
XLogP5.64
TPSA174.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-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 (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20707467) is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OC(C)C(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is SGTGPTXQZOLCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O8S2/c1-18-9-12-27(46-23(6)33(41)39-50(8,44)45)28(15-18)48-49(43)38-25-16-24(11-10-20(25)3)31-36-32-29(26(35-7)17-40(32)37-31)34(42)47-30-21(4)13-19(2)14-22(30)5/h9-12,15-17,19,21-23,30,38H,13-14H2,1-6,8H3,(H,36,37)(H,39,41).
What are the key properties of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 724.86 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenoxy]sulfinylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20707467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).