4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide

C16H15N3O3S2 — CID 90655324

IUPAC4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C16H15N3O3S2/c1-22-13-6-2-11(3-7-13)15-10-19(16(23)18-15)12-4-8-14(9-5-12)24(17,20)21/h2-10H,1H3,(H,18,23)(H2,17,20,21)
InChIKeyJBYFJUSRZLGWCK-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.86
Rot. Bonds4

About 4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide

4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide (PubChem CID 90655324) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide
PubChem CID90655324
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Name4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C16H15N3O3S2/c1-22-13-6-2-11(3-7-13)15-10-19(16(23)18-15)12-4-8-14(9-5-12)24(17,20)21/h2-10H,1H3,(H,18,23)(H2,17,20,21)
InChIKeyJBYFJUSRZLGWCK-UHFFFAOYSA-N
XLogP2.86
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide (CID 90655324) is 4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide is COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide?
The InChIKey is JBYFJUSRZLGWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-22-13-6-2-11(3-7-13)15-10-19(16(23)18-15)12-4-8-14(9-5-12)24(17,20)21/h2-10H,1H3,(H,18,23)(H2,17,20,21).
What are the key properties of 4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide?
4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide has a molecular weight of 361.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 90655324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).