3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide

C18H19N3O3S2 — CID 22957003

IUPAC3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide
SMILESCc1cc(-c2ccc(Cn3c(C)nc(C)c3C=O)cc2)c(S(N)(=O)=O)s1
InChIInChI=1S/C18H19N3O3S2/c1-11-8-16(18(25-11)26(19,23)24)15-6-4-14(5-7-15)9-21-13(3)20-12(2)17(21)10-22/h4-8,10H,9H2,1-3H3,(H2,19,23,24)
InChIKeyZONNLUCRGFLFCM-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.05
Rot. Bonds5

About 3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide

3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide (PubChem CID 22957003) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide
PubChem CID22957003
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide
SMILESCc1cc(-c2ccc(Cn3c(C)nc(C)c3C=O)cc2)c(S(N)(=O)=O)s1
InChIInChI=1S/C18H19N3O3S2/c1-11-8-16(18(25-11)26(19,23)24)15-6-4-14(5-7-15)9-21-13(3)20-12(2)17(21)10-22/h4-8,10H,9H2,1-3H3,(H2,19,23,24)
InChIKeyZONNLUCRGFLFCM-UHFFFAOYSA-N
XLogP3.05
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide?
The IUPAC name of 3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide (CID 22957003) is 3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for 3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide?
The canonical SMILES for 3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide is Cc1cc(-c2ccc(Cn3c(C)nc(C)c3C=O)cc2)c(S(N)(=O)=O)s1.
What is the InChIKey of 3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide?
The InChIKey is ZONNLUCRGFLFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-11-8-16(18(25-11)26(19,23)24)15-6-4-14(5-7-15)9-21-13(3)20-12(2)17(21)10-22/h4-8,10H,9H2,1-3H3,(H2,19,23,24).
What are the key properties of 3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide?
3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide has a molecular weight of 389.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 22957003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).