4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid

C23H30N4O5S — CID 155168537

IUPAC4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)c2ccc(N3CCN(C(=O)O)CC3)nc2)cc1
InChIInChI=1S/C23H30N4O5S/c1-16(2)14-20(25-33(31,32)19-7-4-17(3)5-8-19)22(28)18-6-9-21(24-15-18)26-10-12-27(13-11-26)23(29)30/h4-9,15-16,20,25H,10-14H2,1-3H3,(H,29,30)
InChIKeyOSHOPGJBBQVCPH-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.77
Rot. Bonds8

About 4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 155168537) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID155168537
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)c2ccc(N3CCN(C(=O)O)CC3)nc2)cc1
InChIInChI=1S/C23H30N4O5S/c1-16(2)14-20(25-33(31,32)19-7-4-17(3)5-8-19)22(28)18-6-9-21(24-15-18)26-10-12-27(13-11-26)23(29)30/h4-9,15-16,20,25H,10-14H2,1-3H3,(H,29,30)
InChIKeyOSHOPGJBBQVCPH-UHFFFAOYSA-N
XLogP2.77
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 155168537) is 4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid is Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)c2ccc(N3CCN(C(=O)O)CC3)nc2)cc1.
What is the InChIKey of 4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is OSHOPGJBBQVCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-16(2)14-20(25-33(31,32)19-7-4-17(3)5-8-19)22(28)18-6-9-21(24-15-18)26-10-12-27(13-11-26)23(29)30/h4-9,15-16,20,25H,10-14H2,1-3H3,(H,29,30).
What are the key properties of 4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 474.58 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155168537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).