5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide

C17H22FN3O3S2 — CID 87825190

IUPAC5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide
SMILESCN(C)CC(=NO)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)cs1
InChIInChI=1S/C17H22FN3O3S2/c1-20(2)11-16(19-22)17-10-15(12-25-17)26(23,24)21(3)9-8-13-4-6-14(18)7-5-13/h4-7,10,12,22H,8-9,11H2,1-3H3
InChIKeyAUYRTKGJASJWPO-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.49
Rot. Bonds8

About 5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide

5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide (PubChem CID 87825190) has the molecular formula C17H22FN3O3S2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide
PubChem CID87825190
Molecular FormulaC17H22FN3O3S2
Molecular Weight399.51 g/mol
Exact Mass399.11
IUPAC Name5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide
SMILESCN(C)CC(=NO)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)cs1
InChIInChI=1S/C17H22FN3O3S2/c1-20(2)11-16(19-22)17-10-15(12-25-17)26(23,24)21(3)9-8-13-4-6-14(18)7-5-13/h4-7,10,12,22H,8-9,11H2,1-3H3
InChIKeyAUYRTKGJASJWPO-UHFFFAOYSA-N
XLogP2.49
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide?
The IUPAC name of 5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide (CID 87825190) is 5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for 5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide?
The canonical SMILES for 5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide is CN(C)CC(=NO)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)cs1.
What is the InChIKey of 5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide?
The InChIKey is AUYRTKGJASJWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O3S2/c1-20(2)11-16(19-22)17-10-15(12-25-17)26(23,24)21(3)9-8-13-4-6-14(18)7-5-13/h4-7,10,12,22H,8-9,11H2,1-3H3.
What are the key properties of 5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide?
5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide has a molecular weight of 399.51 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 87825190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).