4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine

C21H25N3O3S — CID 56836045

IUPAC4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine
SMILESCC(C)(C)S(=O)(=O)c1ccc2nc(N3CCOC(c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C21H25N3O3S/c1-21(2,3)28(25,26)16-9-10-17-18(13-16)23-20(22-17)24-11-12-27-19(14-24)15-7-5-4-6-8-15/h4-10,13,19H,11-12,14H2,1-3H3,(H,22,23)
InChIKeyOGPBFUBAUKFODM-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.71
Rot. Bonds3

About 4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine

4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine (PubChem CID 56836045) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine.

Molecular Properties

Compound Name4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine
PubChem CID56836045
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine
SMILESCC(C)(C)S(=O)(=O)c1ccc2nc(N3CCOC(c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C21H25N3O3S/c1-21(2,3)28(25,26)16-9-10-17-18(13-16)23-20(22-17)24-11-12-27-19(14-24)15-7-5-4-6-8-15/h4-10,13,19H,11-12,14H2,1-3H3,(H,22,23)
InChIKeyOGPBFUBAUKFODM-UHFFFAOYSA-N
XLogP3.71
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine?
The IUPAC name of 4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine (CID 56836045) is 4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine.
What is the SMILES notation for 4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine?
The canonical SMILES for 4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine is CC(C)(C)S(=O)(=O)c1ccc2nc(N3CCOC(c4ccccc4)C3)[nH]c2c1.
What is the InChIKey of 4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine?
The InChIKey is OGPBFUBAUKFODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-21(2,3)28(25,26)16-9-10-17-18(13-16)23-20(22-17)24-11-12-27-19(14-24)15-7-5-4-6-8-15/h4-10,13,19H,11-12,14H2,1-3H3,(H,22,23).
What are the key properties of 4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine?
4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine has a molecular weight of 399.52 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine is sourced from PubChem (CID 56836045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).