4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid

C20H22N2O5S — CID 1445148

IUPAC4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(Cc1ccccc1)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H22N2O5S/c23-19(14-15-4-2-1-3-5-15)21-17-10-12-22(13-11-17)28(26,27)18-8-6-16(7-9-18)20(24)25/h1-9,17H,10-14H2,(H,21,23)(H,24,25)
InChIKeyAAQWJUXEPNGNRP-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.90
Rot. Bonds6

About 4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid

4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 1445148) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID1445148
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(Cc1ccccc1)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H22N2O5S/c23-19(14-15-4-2-1-3-5-15)21-17-10-12-22(13-11-17)28(26,27)18-8-6-16(7-9-18)20(24)25/h1-9,17H,10-14H2,(H,21,23)(H,24,25)
InChIKeyAAQWJUXEPNGNRP-UHFFFAOYSA-N
XLogP1.90
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid (CID 1445148) is 4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid is O=C(Cc1ccccc1)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is AAQWJUXEPNGNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c23-19(14-15-4-2-1-3-5-15)21-17-10-12-22(13-11-17)28(26,27)18-8-6-16(7-9-18)20(24)25/h1-9,17H,10-14H2,(H,21,23)(H,24,25).
What are the key properties of 4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid?
4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 402.47 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 1445148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).