N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide

C22H27NO4S — CID 11835767

IUPACN-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide
SMILESCC1(C)CC(O)CC(C)(CNS(=O)(=O)c2ccc3oc4ccccc4c3c2)C1
InChIInChI=1S/C22H27NO4S/c1-21(2)11-15(24)12-22(3,13-21)14-23-28(25,26)16-8-9-20-18(10-16)17-6-4-5-7-19(17)27-20/h4-10,15,23-24H,11-14H2,1-3H3
InChIKeySOAHRORIZWYEIR-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.44
Rot. Bonds4

About N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide

N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide (PubChem CID 11835767) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide
PubChem CID11835767
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC NameN-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide
SMILESCC1(C)CC(O)CC(C)(CNS(=O)(=O)c2ccc3oc4ccccc4c3c2)C1
InChIInChI=1S/C22H27NO4S/c1-21(2)11-15(24)12-22(3,13-21)14-23-28(25,26)16-8-9-20-18(10-16)17-6-4-5-7-19(17)27-20/h4-10,15,23-24H,11-14H2,1-3H3
InChIKeySOAHRORIZWYEIR-UHFFFAOYSA-N
XLogP4.44
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide?
The IUPAC name of N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide (CID 11835767) is N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide.
What is the SMILES notation for N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide?
The canonical SMILES for N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide is CC1(C)CC(O)CC(C)(CNS(=O)(=O)c2ccc3oc4ccccc4c3c2)C1.
What is the InChIKey of N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide?
The InChIKey is SOAHRORIZWYEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-21(2)11-15(24)12-22(3,13-21)14-23-28(25,26)16-8-9-20-18(10-16)17-6-4-5-7-19(17)27-20/h4-10,15,23-24H,11-14H2,1-3H3.
What are the key properties of N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide?
N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide has a molecular weight of 401.53 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]dibenzofuran-2-sulfonamide is sourced from PubChem (CID 11835767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).