N-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide

C14H19N3O3S — CID 6463551

IUPACN-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C
InChIInChI=1S/C14H19N3O3S/c1-12-10-13(4-5-14(12)20-2)21(18,19)16-6-3-8-17-9-7-15-11-17/h4-5,7,9-11,16H,3,6,8H2,1-2H3
InChIKeyBBWKNVVAZTWALO-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.57
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide

N-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 6463551) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide
PubChem CID6463551
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C
InChIInChI=1S/C14H19N3O3S/c1-12-10-13(4-5-14(12)20-2)21(18,19)16-6-3-8-17-9-7-15-11-17/h4-5,7,9-11,16H,3,6,8H2,1-2H3
InChIKeyBBWKNVVAZTWALO-UHFFFAOYSA-N
XLogP1.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide (CID 6463551) is N-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is BBWKNVVAZTWALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-12-10-13(4-5-14(12)20-2)21(18,19)16-6-3-8-17-9-7-15-11-17/h4-5,7,9-11,16H,3,6,8H2,1-2H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide?
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 309.39 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 6463551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).