3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid

C28H26BrFN4O4S — CID 3842881

IUPAC3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid
SMILESO=C(O)C(CN(Cc1ccccn1)S(=O)(=O)c1ccc(F)cc1)C(NCc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C28H26BrFN4O4S/c29-21-9-7-20(8-10-21)27(33-17-23-5-1-3-15-31-23)26(28(35)36)19-34(18-24-6-2-4-16-32-24)39(37,38)25-13-11-22(30)12-14-25/h1-16,26-27,33H,17-19H2,(H,35,36)
InChIKeyFSSMKSHPVYQTSK-UHFFFAOYSA-N
MW613.51 g/mol
LogP4.80
Rot. Bonds12

About 3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid

3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid (PubChem CID 3842881) has the molecular formula C28H26BrFN4O4S and a molecular weight of 613.51 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid
PubChem CID3842881
Molecular FormulaC28H26BrFN4O4S
Molecular Weight613.51 g/mol
Exact Mass612.08
IUPAC Name3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid
SMILESO=C(O)C(CN(Cc1ccccn1)S(=O)(=O)c1ccc(F)cc1)C(NCc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C28H26BrFN4O4S/c29-21-9-7-20(8-10-21)27(33-17-23-5-1-3-15-31-23)26(28(35)36)19-34(18-24-6-2-4-16-32-24)39(37,38)25-13-11-22(30)12-14-25/h1-16,26-27,33H,17-19H2,(H,35,36)
InChIKeyFSSMKSHPVYQTSK-UHFFFAOYSA-N
XLogP4.80
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid (CID 3842881) is 3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid is O=C(O)C(CN(Cc1ccccn1)S(=O)(=O)c1ccc(F)cc1)C(NCc1ccccn1)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid?
The InChIKey is FSSMKSHPVYQTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrFN4O4S/c29-21-9-7-20(8-10-21)27(33-17-23-5-1-3-15-31-23)26(28(35)36)19-34(18-24-6-2-4-16-32-24)39(37,38)25-13-11-22(30)12-14-25/h1-16,26-27,33H,17-19H2,(H,35,36).
What are the key properties of 3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid?
3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid has a molecular weight of 613.51 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 3842881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).