N-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide

C16H23N3O2S — CID 2991266

IUPACN-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C
InChIInChI=1S/C16H23N3O2S/c1-12-10-13(2)15(4)16(14(12)3)22(20,21)18-6-5-8-19-9-7-17-11-19/h7,9-11,18H,5-6,8H2,1-4H3
InChIKeyAYQQSHYUQMIIAH-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.49
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide

N-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide (PubChem CID 2991266) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide
PubChem CID2991266
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C
InChIInChI=1S/C16H23N3O2S/c1-12-10-13(2)15(4)16(14(12)3)22(20,21)18-6-5-8-19-9-7-17-11-19/h7,9-11,18H,5-6,8H2,1-4H3
InChIKeyAYQQSHYUQMIIAH-UHFFFAOYSA-N
XLogP2.49
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide (CID 2991266) is N-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide is Cc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide?
The InChIKey is AYQQSHYUQMIIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-12-10-13(2)15(4)16(14(12)3)22(20,21)18-6-5-8-19-9-7-17-11-19/h7,9-11,18H,5-6,8H2,1-4H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide?
N-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide has a molecular weight of 321.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2,3,5,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 2991266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).