4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide

C28H27ClFN3O5S — CID 12986124

IUPAC4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccc(Cl)cc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c2)CCOCC1
InChIInChI=1S/C28H27ClFN3O5S/c1-36-28(10-12-37-13-11-28)20-14-22(30)16-25(15-20)38-18-23-17-27(19-2-4-21(29)5-3-19)33(32-23)24-6-8-26(9-7-24)39(31,34)35/h2-9,14-17H,10-13,18H2,1H3,(H2,31,34,35)
InChIKeyXSWJMUDJMUOXDU-UHFFFAOYSA-N
MW572.06 g/mol
LogP5.21
Rot. Bonds8

About 4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide

4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 12986124) has the molecular formula C28H27ClFN3O5S and a molecular weight of 572.06 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide
PubChem CID12986124
Molecular FormulaC28H27ClFN3O5S
Molecular Weight572.06 g/mol
Exact Mass571.13
IUPAC Name4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccc(Cl)cc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c2)CCOCC1
InChIInChI=1S/C28H27ClFN3O5S/c1-36-28(10-12-37-13-11-28)20-14-22(30)16-25(15-20)38-18-23-17-27(19-2-4-21(29)5-3-19)33(32-23)24-6-8-26(9-7-24)39(31,34)35/h2-9,14-17H,10-13,18H2,1H3,(H2,31,34,35)
InChIKeyXSWJMUDJMUOXDU-UHFFFAOYSA-N
XLogP5.21
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.06
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide (CID 12986124) is 4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide is COC1(c2cc(F)cc(OCc3cc(-c4ccc(Cl)cc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c2)CCOCC1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is XSWJMUDJMUOXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O5S/c1-36-28(10-12-37-13-11-28)20-14-22(30)16-25(15-20)38-18-23-17-27(19-2-4-21(29)5-3-19)33(32-23)24-6-8-26(9-7-24)39(31,34)35/h2-9,14-17H,10-13,18H2,1H3,(H2,31,34,35).
What are the key properties of 4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 572.06 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 12986124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).