9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide

C28H39N3OS — CID 22013911

IUPAC9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C28H39N3OS/c1-20(2)22-14-13-15-23(21(3)4)27(22)31-26(32)18-9-7-5-6-8-12-19-33-28-29-24-16-10-11-17-25(24)30-28/h10-11,13-17,20-21H,5-9,12,18-19H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyUYLOLPFLCCLBNE-UHFFFAOYSA-N
MW465.71 g/mol
LogP8.27
Rot. Bonds13

About 9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide

9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide (PubChem CID 22013911) has the molecular formula C28H39N3OS and a molecular weight of 465.71 g/mol. Its IUPAC name is 9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide.

Molecular Properties

Compound Name9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
PubChem CID22013911
Molecular FormulaC28H39N3OS
Molecular Weight465.71 g/mol
Exact Mass465.28
IUPAC Name9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C28H39N3OS/c1-20(2)22-14-13-15-23(21(3)4)27(22)31-26(32)18-9-7-5-6-8-12-19-33-28-29-24-16-10-11-17-25(24)30-28/h10-11,13-17,20-21H,5-9,12,18-19H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyUYLOLPFLCCLBNE-UHFFFAOYSA-N
XLogP8.27
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.71
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide?
The IUPAC name of 9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide (CID 22013911) is 9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide.
What is the SMILES notation for 9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide?
The canonical SMILES for 9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide?
The InChIKey is UYLOLPFLCCLBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3OS/c1-20(2)22-14-13-15-23(21(3)4)27(22)31-26(32)18-9-7-5-6-8-12-19-33-28-29-24-16-10-11-17-25(24)30-28/h10-11,13-17,20-21H,5-9,12,18-19H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide?
9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide has a molecular weight of 465.71 g/mol, XLogP of 8.27, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide is sourced from PubChem (CID 22013911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).