4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide

C26H28FN3O3S — CID 155562807

IUPAC4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccc(CN3CCCC3)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H28FN3O3S/c27-24-11-9-23(10-12-24)26(31)28-17-20-3-5-21(6-4-20)18-29-34(32,33)25-13-7-22(8-14-25)19-30-15-1-2-16-30/h3-14,29H,1-2,15-19H2,(H,28,31)
InChIKeyXYZPMMPBMSPPJW-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.83
Rot. Bonds9

About 4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide

4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide (PubChem CID 155562807) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide
PubChem CID155562807
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccc(CN3CCCC3)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H28FN3O3S/c27-24-11-9-23(10-12-24)26(31)28-17-20-3-5-21(6-4-20)18-29-34(32,33)25-13-7-22(8-14-25)19-30-15-1-2-16-30/h3-14,29H,1-2,15-19H2,(H,28,31)
InChIKeyXYZPMMPBMSPPJW-UHFFFAOYSA-N
XLogP3.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide (CID 155562807) is 4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide is O=C(NCc1ccc(CNS(=O)(=O)c2ccc(CN3CCCC3)cc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide?
The InChIKey is XYZPMMPBMSPPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c27-24-11-9-23(10-12-24)26(31)28-17-20-3-5-21(6-4-20)18-29-34(32,33)25-13-7-22(8-14-25)19-30-15-1-2-16-30/h3-14,29H,1-2,15-19H2,(H,28,31).
What are the key properties of 4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide?
4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide has a molecular weight of 481.59 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 155562807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).