N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide

C13H17N3O2S2 — CID 6459195

IUPACN-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C13H17N3O2S2/c1-19-12-3-5-13(6-4-12)20(17,18)15-7-2-9-16-10-8-14-11-16/h3-6,8,10-11,15H,2,7,9H2,1H3
InChIKeyVCVCQZPACSDKTD-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.97
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide

N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide (PubChem CID 6459195) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
PubChem CID6459195
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C13H17N3O2S2/c1-19-12-3-5-13(6-4-12)20(17,18)15-7-2-9-16-10-8-14-11-16/h3-6,8,10-11,15H,2,7,9H2,1H3
InChIKeyVCVCQZPACSDKTD-UHFFFAOYSA-N
XLogP1.97
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.97
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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Related Compounds

4-hydrazinyl-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 43455140
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
6-chloro-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 28828807
4-amino-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324479
N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100515201
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51072939
5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 25180445
2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 4914515
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
5-(3,4-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 57430289
N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
CID 2851956

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide (CID 6459195) is N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide is CSc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide?
The InChIKey is VCVCQZPACSDKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-19-12-3-5-13(6-4-12)20(17,18)15-7-2-9-16-10-8-14-11-16/h3-6,8,10-11,15H,2,7,9H2,1H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide?
N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide has a molecular weight of 311.43 g/mol, XLogP of 1.97, 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-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 6459195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).