2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide

C21H27N3O2S — CID 143751229

IUPAC2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide
SMILESCc1cc(C)c(S(=O)NC(Cn2c(=O)[nH]c3ccccc32)C(C)C)c(C)c1
InChIInChI=1S/C21H27N3O2S/c1-13(2)18(12-24-19-9-7-6-8-17(19)22-21(24)25)23-27(26)20-15(4)10-14(3)11-16(20)5/h6-11,13,18,23H,12H2,1-5H3,(H,22,25)
InChIKeyXWMQOODASDYDRN-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.59
Rot. Bonds6

About 2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide

2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide (PubChem CID 143751229) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide
PubChem CID143751229
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide
SMILESCc1cc(C)c(S(=O)NC(Cn2c(=O)[nH]c3ccccc32)C(C)C)c(C)c1
InChIInChI=1S/C21H27N3O2S/c1-13(2)18(12-24-19-9-7-6-8-17(19)22-21(24)25)23-27(26)20-15(4)10-14(3)11-16(20)5/h6-11,13,18,23H,12H2,1-5H3,(H,22,25)
InChIKeyXWMQOODASDYDRN-UHFFFAOYSA-N
XLogP3.59
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide?
The IUPAC name of 2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide (CID 143751229) is 2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide?
The canonical SMILES for 2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide is Cc1cc(C)c(S(=O)NC(Cn2c(=O)[nH]c3ccccc32)C(C)C)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide?
The InChIKey is XWMQOODASDYDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-13(2)18(12-24-19-9-7-6-8-17(19)22-21(24)25)23-27(26)20-15(4)10-14(3)11-16(20)5/h6-11,13,18,23H,12H2,1-5H3,(H,22,25).
What are the key properties of 2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide?
2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide has a molecular weight of 385.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[3-methyl-1-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]benzenesulfinamide is sourced from PubChem (CID 143751229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).