5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide

C17H17FN4O4S — CID 163541729

IUPAC5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(O)ccc1CNS(=O)(=O)c1cc(N)ccc1-n1cc(F)cn1
InChIInChI=1S/C17H17FN4O4S/c1-26-16-7-14(23)4-2-11(16)8-21-27(24,25)17-6-13(19)3-5-15(17)22-10-12(18)9-20-22/h2-7,9-10,21,23H,8,19H2,1H3
InChIKeyFBQYFOOBPGJXBF-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.79
Rot. Bonds6

About 5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide

5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 163541729) has the molecular formula C17H17FN4O4S and a molecular weight of 392.41 g/mol. Its IUPAC name is 5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID163541729
Molecular FormulaC17H17FN4O4S
Molecular Weight392.41 g/mol
Exact Mass392.10
IUPAC Name5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(O)ccc1CNS(=O)(=O)c1cc(N)ccc1-n1cc(F)cn1
InChIInChI=1S/C17H17FN4O4S/c1-26-16-7-14(23)4-2-11(16)8-21-27(24,25)17-6-13(19)3-5-15(17)22-10-12(18)9-20-22/h2-7,9-10,21,23H,8,19H2,1H3
InChIKeyFBQYFOOBPGJXBF-UHFFFAOYSA-N
XLogP1.79
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide (CID 163541729) is 5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide is COc1cc(O)ccc1CNS(=O)(=O)c1cc(N)ccc1-n1cc(F)cn1.
What is the InChIKey of 5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is FBQYFOOBPGJXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4S/c1-26-16-7-14(23)4-2-11(16)8-21-27(24,25)17-6-13(19)3-5-15(17)22-10-12(18)9-20-22/h2-7,9-10,21,23H,8,19H2,1H3.
What are the key properties of 5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide?
5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 392.41 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 163541729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).