(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide

C17H19FN2O3S2 — CID 11303609

IUPAC(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
SMILESCN(CCc1ccc(F)cc1)S(=O)(=O)c1csc2c1CCC/C2=N/O
InChIInChI=1S/C17H19FN2O3S2/c1-20(10-9-12-5-7-13(18)8-6-12)25(22,23)16-11-24-17-14(16)3-2-4-15(17)19-21/h5-8,11,21H,2-4,9-10H2,1H3/b19-15-
InChIKeyNLILOYJPCWXBEQ-CYVLTUHYSA-N
MW382.48 g/mol
LogP3.27
Rot. Bonds5

About (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide

(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide (PubChem CID 11303609) has the molecular formula C17H19FN2O3S2 and a molecular weight of 382.48 g/mol. Its IUPAC name is (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound Name(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
PubChem CID11303609
Molecular FormulaC17H19FN2O3S2
Molecular Weight382.48 g/mol
Exact Mass382.08
IUPAC Name(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
SMILESCN(CCc1ccc(F)cc1)S(=O)(=O)c1csc2c1CCC/C2=N/O
InChIInChI=1S/C17H19FN2O3S2/c1-20(10-9-12-5-7-13(18)8-6-12)25(22,23)16-11-24-17-14(16)3-2-4-15(17)19-21/h5-8,11,21H,2-4,9-10H2,1H3/b19-15-
InChIKeyNLILOYJPCWXBEQ-CYVLTUHYSA-N
XLogP3.27
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The IUPAC name of (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide (CID 11303609) is (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The canonical SMILES for (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide is CN(CCc1ccc(F)cc1)S(=O)(=O)c1csc2c1CCC/C2=N/O.
What is the InChIKey of (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The InChIKey is NLILOYJPCWXBEQ-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H19FN2O3S2/c1-20(10-9-12-5-7-13(18)8-6-12)25(22,23)16-11-24-17-14(16)3-2-4-15(17)19-21/h5-8,11,21H,2-4,9-10H2,1H3/b19-15-.
What are the key properties of (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide has a molecular weight of 382.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 11303609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).