methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate

C31H32N4O6S — CID 134835263

IUPACmethyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c2c(n1)C(C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(C1CCCCC1)C(=O)C3
InChIInChI=1S/C31H32N4O6S/c1-19-12-14-21(15-13-19)42(39,40)18-32-30(37)29-27-28-23(16-24(33-27)31(38)41-2)22-10-6-7-11-25(22)34(28)17-26(36)35(29)20-8-4-3-5-9-20/h6-7,10-16,20,29H,3-5,8-9,17-18H2,1-2H3,(H,32,37)
InChIKeyWQBJZVDIXQDRBL-UHFFFAOYSA-N
MW588.69 g/mol
LogP4.05
Rot. Bonds6

About methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate

methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate (PubChem CID 134835263) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
PubChem CID134835263
Molecular FormulaC31H32N4O6S
Molecular Weight588.69 g/mol
Exact Mass588.20
IUPAC Namemethyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c2c(n1)C(C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(C1CCCCC1)C(=O)C3
InChIInChI=1S/C31H32N4O6S/c1-19-12-14-21(15-13-19)42(39,40)18-32-30(37)29-27-28-23(16-24(33-27)31(38)41-2)22-10-6-7-11-25(22)34(28)17-26(36)35(29)20-8-4-3-5-9-20/h6-7,10-16,20,29H,3-5,8-9,17-18H2,1-2H3,(H,32,37)
InChIKeyWQBJZVDIXQDRBL-UHFFFAOYSA-N
XLogP4.05
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
The IUPAC name of methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate (CID 134835263) is methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate.
What is the SMILES notation for methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
The canonical SMILES for methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate is COC(=O)c1cc2c3ccccc3n3c2c(n1)C(C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(C1CCCCC1)C(=O)C3.
What is the InChIKey of methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
The InChIKey is WQBJZVDIXQDRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-19-12-14-21(15-13-19)42(39,40)18-32-30(37)29-27-28-23(16-24(33-27)31(38)41-2)22-10-6-7-11-25(22)34(28)17-26(36)35(29)20-8-4-3-5-9-20/h6-7,10-16,20,29H,3-5,8-9,17-18H2,1-2H3,(H,32,37).
What are the key properties of methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate has a molecular weight of 588.69 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate is sourced from PubChem (CID 134835263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).