N-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide

C16H23N3O3S — CID 2988676

IUPACN-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)NCCCn1ccnc1
InChIInChI=1S/C16H23N3O3S/c1-13(2)14-5-6-15(22-3)16(11-14)23(20,21)18-7-4-9-19-10-8-17-12-19/h5-6,8,10-13,18H,4,7,9H2,1-3H3
InChIKeyYNNVZLPMKZNXIH-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.38
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide

N-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide (PubChem CID 2988676) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide
PubChem CID2988676
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)NCCCn1ccnc1
InChIInChI=1S/C16H23N3O3S/c1-13(2)14-5-6-15(22-3)16(11-14)23(20,21)18-7-4-9-19-10-8-17-12-19/h5-6,8,10-13,18H,4,7,9H2,1-3H3
InChIKeyYNNVZLPMKZNXIH-UHFFFAOYSA-N
XLogP2.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.38
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)-2-methoxy-5-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide (CID 2988676) is N-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide is COc1ccc(C(C)C)cc1S(=O)(=O)NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide?
The InChIKey is YNNVZLPMKZNXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-13(2)14-5-6-15(22-3)16(11-14)23(20,21)18-7-4-9-19-10-8-17-12-19/h5-6,8,10-13,18H,4,7,9H2,1-3H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide?
N-(3-imidazol-1-ylpropyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide has a molecular weight of 337.45 g/mol, XLogP of 2.38, 8 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)-2-methoxy-5-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 2988676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).