N-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide

C14H19N3O2S2 — CID 47069715

IUPACN-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide
SMILESCCCn1ccnc1SCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19N3O2S2/c1-2-10-17-11-8-15-14(17)20-12-9-16-21(18,19)13-6-4-3-5-7-13/h3-8,11,16H,2,9-10,12H2,1H3
InChIKeyLXBDPPWDMVHJRS-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.36
Rot. Bonds8

About N-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide

N-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide (PubChem CID 47069715) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide
PubChem CID47069715
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC NameN-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide
SMILESCCCn1ccnc1SCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19N3O2S2/c1-2-10-17-11-8-15-14(17)20-12-9-16-21(18,19)13-6-4-3-5-7-13/h3-8,11,16H,2,9-10,12H2,1H3
InChIKeyLXBDPPWDMVHJRS-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide?
The IUPAC name of N-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide (CID 47069715) is N-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide?
The canonical SMILES for N-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide is CCCn1ccnc1SCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide?
The InChIKey is LXBDPPWDMVHJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-2-10-17-11-8-15-14(17)20-12-9-16-21(18,19)13-6-4-3-5-7-13/h3-8,11,16H,2,9-10,12H2,1H3.
What are the key properties of N-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide?
N-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide has a molecular weight of 325.46 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-propylimidazol-2-yl)sulfanylethyl]benzenesulfonamide is sourced from PubChem (CID 47069715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).