N-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide

C14H19N3O2S2 — CID 56731086

IUPACN-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide
SMILESCSCc1cccc(S(=O)(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C14H19N3O2S2/c1-20-11-13-4-2-5-14(10-13)21(18,19)16-6-3-8-17-9-7-15-12-17/h2,4-5,7,9-10,12,16H,3,6,8,11H2,1H3
InChIKeyKARLNUFKMLBISV-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.11
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide

N-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide (PubChem CID 56731086) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide
PubChem CID56731086
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide
SMILESCSCc1cccc(S(=O)(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C14H19N3O2S2/c1-20-11-13-4-2-5-14(10-13)21(18,19)16-6-3-8-17-9-7-15-12-17/h2,4-5,7,9-10,12,16H,3,6,8,11H2,1H3
InChIKeyKARLNUFKMLBISV-UHFFFAOYSA-N
XLogP2.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.11
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)-3-(methylsulfanylmethyl)benzenesulfonamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide (CID 56731086) is N-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide is CSCc1cccc(S(=O)(=O)NCCCn2ccnc2)c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide?
The InChIKey is KARLNUFKMLBISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-20-11-13-4-2-5-14(10-13)21(18,19)16-6-3-8-17-9-7-15-12-17/h2,4-5,7,9-10,12,16H,3,6,8,11H2,1H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide?
N-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide has a molecular weight of 325.46 g/mol, XLogP of 2.11, 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)-3-(methylsulfanylmethyl)benzenesulfonamide is sourced from PubChem (CID 56731086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).