N-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide

C17H22FNO3S2 — CID 86600994

IUPACN-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide
SMILESCC(C)C(O)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)cs1
InChIInChI=1S/C17H22FNO3S2/c1-12(2)17(20)16-10-15(11-23-16)24(21,22)19(3)9-8-13-4-6-14(18)7-5-13/h4-7,10-12,17,20H,8-9H2,1-3H3
InChIKeyFFCIVEHURYIZAD-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.44
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide

N-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide (PubChem CID 86600994) has the molecular formula C17H22FNO3S2 and a molecular weight of 371.50 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide
PubChem CID86600994
Molecular FormulaC17H22FNO3S2
Molecular Weight371.50 g/mol
Exact Mass371.10
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide
SMILESCC(C)C(O)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)cs1
InChIInChI=1S/C17H22FNO3S2/c1-12(2)17(20)16-10-15(11-23-16)24(21,22)19(3)9-8-13-4-6-14(18)7-5-13/h4-7,10-12,17,20H,8-9H2,1-3H3
InChIKeyFFCIVEHURYIZAD-UHFFFAOYSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide (CID 86600994) is N-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide is CC(C)C(O)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)cs1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide?
The InChIKey is FFCIVEHURYIZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S2/c1-12(2)17(20)16-10-15(11-23-16)24(21,22)19(3)9-8-13-4-6-14(18)7-5-13/h4-7,10-12,17,20H,8-9H2,1-3H3.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide?
N-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide has a molecular weight of 371.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-5-(1-hydroxy-2-methylpropyl)-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 86600994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).