3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide

C19H22FN3O2S2 — CID 162746940

IUPAC3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
SMILESCc1nccn1Cc1ccc(-c2cc(CC(C)C)sc2S(N)(=O)=O)cc1F
InChIInChI=1S/C19H22FN3O2S2/c1-12(2)8-16-10-17(19(26-16)27(21,24)25)14-4-5-15(18(20)9-14)11-23-7-6-22-13(23)3/h4-7,9-10,12H,8,11H2,1-3H3,(H2,21,24,25)
InChIKeyWASSQBRJEOPBHH-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.95
Rot. Bonds6

About 3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide

3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide (PubChem CID 162746940) has the molecular formula C19H22FN3O2S2 and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
PubChem CID162746940
Molecular FormulaC19H22FN3O2S2
Molecular Weight407.54 g/mol
Exact Mass407.11
IUPAC Name3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
SMILESCc1nccn1Cc1ccc(-c2cc(CC(C)C)sc2S(N)(=O)=O)cc1F
InChIInChI=1S/C19H22FN3O2S2/c1-12(2)8-16-10-17(19(26-16)27(21,24)25)14-4-5-15(18(20)9-14)11-23-7-6-22-13(23)3/h4-7,9-10,12H,8,11H2,1-3H3,(H2,21,24,25)
InChIKeyWASSQBRJEOPBHH-UHFFFAOYSA-N
XLogP3.95
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide?
The IUPAC name of 3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide (CID 162746940) is 3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide.
What is the SMILES notation for 3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide?
The canonical SMILES for 3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide is Cc1nccn1Cc1ccc(-c2cc(CC(C)C)sc2S(N)(=O)=O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide?
The InChIKey is WASSQBRJEOPBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S2/c1-12(2)8-16-10-17(19(26-16)27(21,24)25)14-4-5-15(18(20)9-14)11-23-7-6-22-13(23)3/h4-7,9-10,12H,8,11H2,1-3H3,(H2,21,24,25).
What are the key properties of 3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide?
3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide has a molecular weight of 407.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide is sourced from PubChem (CID 162746940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).