[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C28H44N4O4S2 — CID 98928287

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC[C@@H](C)n1c(SCC(=O)O[C@H]2C[C@@H](C)CCC2C(C)C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C28H44N4O4S2/c1-8-21(7)32-27(22-12-11-13-23(17-22)38(34,35)31(9-2)10-3)29-30-28(32)37-18-26(33)36-25-16-20(6)14-15-24(25)19(4)5/h11-13,17,19-21,24-25H,8-10,14-16,18H2,1-7H3/t20-,21+,24?,25-/m0/s1
InChIKeyCQGPDHZWEVPWJB-NKTNOYDGSA-N
MW564.82 g/mol
LogP6.04
Rot. Bonds12

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 98928287) has the molecular formula C28H44N4O4S2 and a molecular weight of 564.82 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID98928287
Molecular FormulaC28H44N4O4S2
Molecular Weight564.82 g/mol
Exact Mass564.28
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC[C@@H](C)n1c(SCC(=O)O[C@H]2C[C@@H](C)CCC2C(C)C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C28H44N4O4S2/c1-8-21(7)32-27(22-12-11-13-23(17-22)38(34,35)31(9-2)10-3)29-30-28(32)37-18-26(33)36-25-16-20(6)14-15-24(25)19(4)5/h11-13,17,19-21,24-25H,8-10,14-16,18H2,1-7H3/t20-,21+,24?,25-/m0/s1
InChIKeyCQGPDHZWEVPWJB-NKTNOYDGSA-N
XLogP6.04
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 98928285
2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 16590904
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 98298671
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7799625
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 42976824
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11918445
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7416630
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7897484
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2363213
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98420202
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11926041

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 98928287) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CC[C@@H](C)n1c(SCC(=O)O[C@H]2C[C@@H](C)CCC2C(C)C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CQGPDHZWEVPWJB-NKTNOYDGSA-N. The full InChI is InChI=1S/C28H44N4O4S2/c1-8-21(7)32-27(22-12-11-13-23(17-22)38(34,35)31(9-2)10-3)29-30-28(32)37-18-26(33)36-25-16-20(6)14-15-24(25)19(4)5/h11-13,17,19-21,24-25H,8-10,14-16,18H2,1-7H3/t20-,21+,24?,25-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 564.82 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 98928287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).