N-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide

C15H21N3O2S — CID 2992689

IUPACN-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C
InChIInChI=1S/C15H21N3O2S/c1-12-9-14(3)15(10-13(12)2)21(19,20)17-5-4-7-18-8-6-16-11-18/h6,8-11,17H,4-5,7H2,1-3H3
InChIKeyBTAKJVVUIDPSCI-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.18
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide

N-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide (PubChem CID 2992689) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide
PubChem CID2992689
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C
InChIInChI=1S/C15H21N3O2S/c1-12-9-14(3)15(10-13(12)2)21(19,20)17-5-4-7-18-8-6-16-11-18/h6,8-11,17H,4-5,7H2,1-3H3
InChIKeyBTAKJVVUIDPSCI-UHFFFAOYSA-N
XLogP2.18
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.18
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)-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide (CID 2992689) is N-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is BTAKJVVUIDPSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-12-9-14(3)15(10-13(12)2)21(19,20)17-5-4-7-18-8-6-16-11-18/h6,8-11,17H,4-5,7H2,1-3H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide?
N-(3-imidazol-1-ylpropyl)-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 2.18, 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)-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 2992689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).