2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

C29H27F3N4O4S — CID 4205165

IUPAC2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(CN(Cc1ccccn1)S(=O)(=O)c1ccccc1)C(NCc1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H27F3N4O4S/c30-29(31,32)22-14-12-21(13-15-22)27(35-18-23-8-4-6-16-33-23)26(28(37)38)20-36(19-24-9-5-7-17-34-24)41(39,40)25-10-2-1-3-11-25/h1-17,26-27,35H,18-20H2,(H,37,38)
InChIKeyBPPBCQBVIJCMRY-UHFFFAOYSA-N
MW584.62 g/mol
LogP4.92
Rot. Bonds12

About 2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 4205165) has the molecular formula C29H27F3N4O4S and a molecular weight of 584.62 g/mol. Its IUPAC name is 2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID4205165
Molecular FormulaC29H27F3N4O4S
Molecular Weight584.62 g/mol
Exact Mass584.17
IUPAC Name2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(CN(Cc1ccccn1)S(=O)(=O)c1ccccc1)C(NCc1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H27F3N4O4S/c30-29(31,32)22-14-12-21(13-15-22)27(35-18-23-8-4-6-16-33-23)26(28(37)38)20-36(19-24-9-5-7-17-34-24)41(39,40)25-10-2-1-3-11-25/h1-17,26-27,35H,18-20H2,(H,37,38)
InChIKeyBPPBCQBVIJCMRY-UHFFFAOYSA-N
XLogP4.92
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid
CID 3851848
2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 3678401
N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 43195718
N-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)acetamide
CID 168810754
N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 121126866
4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
CID 58128855
4-tert-butyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 121084565
2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid
CID 58129131
2-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(pyridin-2-ylmethyl)acetamide
CID 50944930
2-[(3-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid
CID 146128222
N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 20850239
N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)anilino]acetamide
CID 108999285

Frequently Asked Questions

What is the IUPAC name of 2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 4205165) is 2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C(CN(Cc1ccccn1)S(=O)(=O)c1ccccc1)C(NCc1ccccn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is BPPBCQBVIJCMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4S/c30-29(31,32)22-14-12-21(13-15-22)27(35-18-23-8-4-6-16-33-23)26(28(37)38)20-36(19-24-9-5-7-17-34-24)41(39,40)25-10-2-1-3-11-25/h1-17,26-27,35H,18-20H2,(H,37,38).
What are the key properties of 2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 584.62 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 4205165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).