N-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide

C16H18FNO5S2 — CID 21098657

IUPACN-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide
SMILESCOCOC(CN(C)S(=O)(=O)c1csc(C=O)c1)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO5S2/c1-18(25(20,21)15-7-14(9-19)24-10-15)8-16(23-11-22-2)12-3-5-13(17)6-4-12/h3-7,9-10,16H,8,11H2,1-2H3
InChIKeyBACJSTSUIXFHBL-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.68
Rot. Bonds9

About N-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide

N-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide (PubChem CID 21098657) has the molecular formula C16H18FNO5S2 and a molecular weight of 387.45 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide
PubChem CID21098657
Molecular FormulaC16H18FNO5S2
Molecular Weight387.45 g/mol
Exact Mass387.06
IUPAC NameN-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide
SMILESCOCOC(CN(C)S(=O)(=O)c1csc(C=O)c1)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO5S2/c1-18(25(20,21)15-7-14(9-19)24-10-15)8-16(23-11-22-2)12-3-5-13(17)6-4-12/h3-7,9-10,16H,8,11H2,1-2H3
InChIKeyBACJSTSUIXFHBL-UHFFFAOYSA-N
XLogP2.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide (CID 21098657) is N-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide is COCOC(CN(C)S(=O)(=O)c1csc(C=O)c1)c1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide?
The InChIKey is BACJSTSUIXFHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO5S2/c1-18(25(20,21)15-7-14(9-19)24-10-15)8-16(23-11-22-2)12-3-5-13(17)6-4-12/h3-7,9-10,16H,8,11H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide?
N-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide has a molecular weight of 387.45 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-5-formyl-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 21098657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).