4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid

C27H22ClN3O5S — CID 12051032

IUPAC4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C27H22ClN3O5S/c28-23-7-5-22-16-24(8-6-21(22)15-23)37(35,36)30-13-14-31(25(17-30)27(33)34)26(32)20-3-1-18(2-4-20)19-9-11-29-12-10-19/h1-12,15-16,25H,13-14,17H2,(H,33,34)
InChIKeyHKUCDWJHXVRSBL-UHFFFAOYSA-N
MW536.01 g/mol
LogP4.16
Rot. Bonds5

About 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid

4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid (PubChem CID 12051032) has the molecular formula C27H22ClN3O5S and a molecular weight of 536.01 g/mol. Its IUPAC name is 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid
PubChem CID12051032
Molecular FormulaC27H22ClN3O5S
Molecular Weight536.01 g/mol
Exact Mass535.10
IUPAC Name4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C27H22ClN3O5S/c28-23-7-5-22-16-24(8-6-21(22)15-23)37(35,36)30-13-14-31(25(17-30)27(33)34)26(32)20-3-1-18(2-4-20)19-9-11-29-12-10-19/h1-12,15-16,25H,13-14,17H2,(H,33,34)
InChIKeyHKUCDWJHXVRSBL-UHFFFAOYSA-N
XLogP4.16
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.01
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid (CID 12051032) is 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid is O=C(O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid?
The InChIKey is HKUCDWJHXVRSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O5S/c28-23-7-5-22-16-24(8-6-21(22)15-23)37(35,36)30-13-14-31(25(17-30)27(33)34)26(32)20-3-1-18(2-4-20)19-9-11-29-12-10-19/h1-12,15-16,25H,13-14,17H2,(H,33,34).
What are the key properties of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid?
4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid has a molecular weight of 536.01 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 12051032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).