1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid

C19H27N3O6S — CID 70021172

IUPAC1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccccc1C1CCN(S(=O)(=O)C2CCN(C(N)=O)CC2(O)C(=O)O)CC1
InChIInChI=1S/C19H27N3O6S/c1-13-4-2-3-5-15(13)14-6-10-22(11-7-14)29(27,28)16-8-9-21(18(20)25)12-19(16,26)17(23)24/h2-5,14,16,26H,6-12H2,1H3,(H2,20,25)(H,23,24)
InChIKeyGRGKVBMXOOORHU-UHFFFAOYSA-N
MW425.51 g/mol
LogP0.47
Rot. Bonds4

About 1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid

1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 70021172) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid
PubChem CID70021172
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccccc1C1CCN(S(=O)(=O)C2CCN(C(N)=O)CC2(O)C(=O)O)CC1
InChIInChI=1S/C19H27N3O6S/c1-13-4-2-3-5-15(13)14-6-10-22(11-7-14)29(27,28)16-8-9-21(18(20)25)12-19(16,26)17(23)24/h2-5,14,16,26H,6-12H2,1H3,(H2,20,25)(H,23,24)
InChIKeyGRGKVBMXOOORHU-UHFFFAOYSA-N
XLogP0.47
TPSA141.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid (CID 70021172) is 1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid is Cc1ccccc1C1CCN(S(=O)(=O)C2CCN(C(N)=O)CC2(O)C(=O)O)CC1.
What is the InChIKey of 1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is GRGKVBMXOOORHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-13-4-2-3-5-15(13)14-6-10-22(11-7-14)29(27,28)16-8-9-21(18(20)25)12-19(16,26)17(23)24/h2-5,14,16,26H,6-12H2,1H3,(H2,20,25)(H,23,24).
What are the key properties of 1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid?
1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 425.51 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 70021172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).