1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea

C19H18FN3O5S2 — CID 87974188

IUPAC1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea
SMILESCOc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)csc2CN(O)C(N)=O)cc1F
InChIInChI=1S/C19H18FN3O5S2/c1-28-16-7-4-12(8-15(16)20)18-14(10-29-17(18)9-23(25)19(21)24)11-2-5-13(6-3-11)30(22,26)27/h2-8,10,25H,9H2,1H3,(H2,21,24)(H2,22,26,27)
InChIKeyZDOCKSYNKZVGMR-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.15
Rot. Bonds6

About 1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea

1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea (PubChem CID 87974188) has the molecular formula C19H18FN3O5S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea
PubChem CID87974188
Molecular FormulaC19H18FN3O5S2
Molecular Weight451.50 g/mol
Exact Mass451.07
IUPAC Name1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea
SMILESCOc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)csc2CN(O)C(N)=O)cc1F
InChIInChI=1S/C19H18FN3O5S2/c1-28-16-7-4-12(8-15(16)20)18-14(10-29-17(18)9-23(25)19(21)24)11-2-5-13(6-3-11)30(22,26)27/h2-8,10,25H,9H2,1H3,(H2,21,24)(H2,22,26,27)
InChIKeyZDOCKSYNKZVGMR-UHFFFAOYSA-N
XLogP3.15
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea (CID 87974188) is 1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea is COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)csc2CN(O)C(N)=O)cc1F.
What is the InChIKey of 1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea?
The InChIKey is ZDOCKSYNKZVGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5S2/c1-28-16-7-4-12(8-15(16)20)18-14(10-29-17(18)9-23(25)19(21)24)11-2-5-13(6-3-11)30(22,26)27/h2-8,10,25H,9H2,1H3,(H2,21,24)(H2,22,26,27).
What are the key properties of 1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea?
1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea has a molecular weight of 451.50 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea is sourced from PubChem (CID 87974188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).