4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide

C28H23FN4O3S — CID 139391938

IUPAC4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2cc(-c3ccc(OCc4ccccc4)cc3)[nH]n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H23FN4O3S/c29-22-8-16-26(17-9-22)37(34,35)33-24-12-10-23(11-13-24)30-28-18-27(31-32-28)21-6-14-25(15-7-21)36-19-20-4-2-1-3-5-20/h1-18,33H,19H2,(H2,30,31,32)
InChIKeyUBXYBVNMVUAMTQ-UHFFFAOYSA-N
MW514.58 g/mol
LogP6.34
Rot. Bonds9

About 4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide

4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide (PubChem CID 139391938) has the molecular formula C28H23FN4O3S and a molecular weight of 514.58 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide
PubChem CID139391938
Molecular FormulaC28H23FN4O3S
Molecular Weight514.58 g/mol
Exact Mass514.15
IUPAC Name4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2cc(-c3ccc(OCc4ccccc4)cc3)[nH]n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H23FN4O3S/c29-22-8-16-26(17-9-22)37(34,35)33-24-12-10-23(11-13-24)30-28-18-27(31-32-28)21-6-14-25(15-7-21)36-19-20-4-2-1-3-5-20/h1-18,33H,19H2,(H2,30,31,32)
InChIKeyUBXYBVNMVUAMTQ-UHFFFAOYSA-N
XLogP6.34
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide (CID 139391938) is 4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Nc2cc(-c3ccc(OCc4ccccc4)cc3)[nH]n2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is UBXYBVNMVUAMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3S/c29-22-8-16-26(17-9-22)37(34,35)33-24-12-10-23(11-13-24)30-28-18-27(31-32-28)21-6-14-25(15-7-21)36-19-20-4-2-1-3-5-20/h1-18,33H,19H2,(H2,30,31,32).
What are the key properties of 4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide?
4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 514.58 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 139391938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).