4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine

C19H27N3O2S2 — CID 29084824

IUPAC4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine
SMILESCC(C)Cn1c(CN2CCSCC2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H27N3O2S2/c1-16(2)13-22-18(14-21-8-10-25-11-9-21)12-20-19(22)26(23,24)15-17-6-4-3-5-7-17/h3-7,12,16H,8-11,13-15H2,1-2H3
InChIKeyOJKPCMYJIAEEME-UHFFFAOYSA-N
MW393.58 g/mol
LogP3.06
Rot. Bonds7

About 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine

4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine (PubChem CID 29084824) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine
PubChem CID29084824
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC Name4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine
SMILESCC(C)Cn1c(CN2CCSCC2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H27N3O2S2/c1-16(2)13-22-18(14-21-8-10-25-11-9-21)12-20-19(22)26(23,24)15-17-6-4-3-5-7-17/h3-7,12,16H,8-11,13-15H2,1-2H3
InChIKeyOJKPCMYJIAEEME-UHFFFAOYSA-N
XLogP3.06
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine (CID 29084824) is 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine is CC(C)Cn1c(CN2CCSCC2)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine?
The InChIKey is OJKPCMYJIAEEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-16(2)13-22-18(14-21-8-10-25-11-9-21)12-20-19(22)26(23,24)15-17-6-4-3-5-7-17/h3-7,12,16H,8-11,13-15H2,1-2H3.
What are the key properties of 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine?
4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine has a molecular weight of 393.58 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]thiomorpholine is sourced from PubChem (CID 29084824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).