2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid

C22H25F3N4O5S — CID 70142825

IUPAC2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid
SMILES[H]/N=C(\N)N1CCC(COc2cc(N(CC(=O)O)S(=O)(=O)c3ccccc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N4O5S/c23-22(24,25)16-10-17(29(13-20(30)31)35(32,33)19-4-2-1-3-5-19)12-18(11-16)34-14-15-6-8-28(9-7-15)21(26)27/h1-5,10-12,15H,6-9,13-14H2,(H3,26,27)(H,30,31)
InChIKeyOLYWTYLQWWDJPL-UHFFFAOYSA-N
MW514.53 g/mol
LogP2.97
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid

2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid (PubChem CID 70142825) has the molecular formula C22H25F3N4O5S and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid
PubChem CID70142825
Molecular FormulaC22H25F3N4O5S
Molecular Weight514.53 g/mol
Exact Mass514.15
IUPAC Name2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid
SMILES[H]/N=C(\N)N1CCC(COc2cc(N(CC(=O)O)S(=O)(=O)c3ccccc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N4O5S/c23-22(24,25)16-10-17(29(13-20(30)31)35(32,33)19-4-2-1-3-5-19)12-18(11-16)34-14-15-6-8-28(9-7-15)21(26)27/h1-5,10-12,15H,6-9,13-14H2,(H3,26,27)(H,30,31)
InChIKeyOLYWTYLQWWDJPL-UHFFFAOYSA-N
XLogP2.97
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid (CID 70142825) is 2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid is [H]/N=C(\N)N1CCC(COc2cc(N(CC(=O)O)S(=O)(=O)c3ccccc3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid?
The InChIKey is OLYWTYLQWWDJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O5S/c23-22(24,25)16-10-17(29(13-20(30)31)35(32,33)19-4-2-1-3-5-19)12-18(11-16)34-14-15-6-8-28(9-7-15)21(26)27/h1-5,10-12,15H,6-9,13-14H2,(H3,26,27)(H,30,31).
What are the key properties of 2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid?
2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid has a molecular weight of 514.53 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 70142825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).