2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid

C20H26N2O5S — CID 70082197

IUPAC2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid
SMILESCOC1(S(=O)(=O)NC(C(=O)O)C2CCNCC2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C20H26N2O5S/c1-27-20(11-7-16(8-12-20)15-5-3-2-4-6-15)28(25,26)22-18(19(23)24)17-9-13-21-14-10-17/h2-8,11,17-18,21-22H,9-10,12-14H2,1H3,(H,23,24)
InChIKeyAOTUADSBIOSZGW-UHFFFAOYSA-N
MW406.50 g/mol
LogP1.74
Rot. Bonds7

About 2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid

2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid (PubChem CID 70082197) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid.

Molecular Properties

Compound Name2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid
PubChem CID70082197
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid
SMILESCOC1(S(=O)(=O)NC(C(=O)O)C2CCNCC2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C20H26N2O5S/c1-27-20(11-7-16(8-12-20)15-5-3-2-4-6-15)28(25,26)22-18(19(23)24)17-9-13-21-14-10-17/h2-8,11,17-18,21-22H,9-10,12-14H2,1H3,(H,23,24)
InChIKeyAOTUADSBIOSZGW-UHFFFAOYSA-N
XLogP1.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid?
The IUPAC name of 2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid (CID 70082197) is 2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid.
What is the SMILES notation for 2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid?
The canonical SMILES for 2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid is COC1(S(=O)(=O)NC(C(=O)O)C2CCNCC2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid?
The InChIKey is AOTUADSBIOSZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-27-20(11-7-16(8-12-20)15-5-3-2-4-6-15)28(25,26)22-18(19(23)24)17-9-13-21-14-10-17/h2-8,11,17-18,21-22H,9-10,12-14H2,1H3,(H,23,24).
What are the key properties of 2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid?
2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid has a molecular weight of 406.50 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid is sourced from PubChem (CID 70082197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).