2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid

C25H31N3O7S — CID 151848488

IUPAC2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)CNC3CC(C(=O)O)CCN3C(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C25H31N3O7S/c1-34-21-6-2-18(3-7-21)19-4-8-22(9-5-19)36(32,33)17-26-23-16-20(24(29)30)10-11-28(23)25(31)27-12-14-35-15-13-27/h2-9,20,23,26H,10-17H2,1H3,(H,29,30)
InChIKeySIEALXVAIMPZCS-UHFFFAOYSA-N
MW517.60 g/mol
LogP2.26
Rot. Bonds7

About 2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid

2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid (PubChem CID 151848488) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
PubChem CID151848488
Molecular FormulaC25H31N3O7S
Molecular Weight517.60 g/mol
Exact Mass517.19
IUPAC Name2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)CNC3CC(C(=O)O)CCN3C(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C25H31N3O7S/c1-34-21-6-2-18(3-7-21)19-4-8-22(9-5-19)36(32,33)17-26-23-16-20(24(29)30)10-11-28(23)25(31)27-12-14-35-15-13-27/h2-9,20,23,26H,10-17H2,1H3,(H,29,30)
InChIKeySIEALXVAIMPZCS-UHFFFAOYSA-N
XLogP2.26
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid (CID 151848488) is 2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid is COc1ccc(-c2ccc(S(=O)(=O)CNC3CC(C(=O)O)CCN3C(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is SIEALXVAIMPZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7S/c1-34-21-6-2-18(3-7-21)19-4-8-22(9-5-19)36(32,33)17-26-23-16-20(24(29)30)10-11-28(23)25(31)27-12-14-35-15-13-27/h2-9,20,23,26H,10-17H2,1H3,(H,29,30).
What are the key properties of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid?
2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 517.60 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylmethylamino]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 151848488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).