ethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate

C29H26ClN3O5S — CID 12051031

IUPACethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C29H26ClN3O5S/c1-2-38-29(35)27-19-32(39(36,37)26-10-8-23-17-25(30)9-7-24(23)18-26)15-16-33(27)28(34)22-5-3-20(4-6-22)21-11-13-31-14-12-21/h3-14,17-18,27H,2,15-16,19H2,1H3
InChIKeyBVNQDQBTNLNECV-UHFFFAOYSA-N
MW564.06 g/mol
LogP4.63
Rot. Bonds6

About ethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate

ethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate (PubChem CID 12051031) has the molecular formula C29H26ClN3O5S and a molecular weight of 564.06 g/mol. Its IUPAC name is ethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate
PubChem CID12051031
Molecular FormulaC29H26ClN3O5S
Molecular Weight564.06 g/mol
Exact Mass563.13
IUPAC Nameethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C29H26ClN3O5S/c1-2-38-29(35)27-19-32(39(36,37)26-10-8-23-17-25(30)9-7-24(23)18-26)15-16-33(27)28(34)22-5-3-20(4-6-22)21-11-13-31-14-12-21/h3-14,17-18,27H,2,15-16,19H2,1H3
InChIKeyBVNQDQBTNLNECV-UHFFFAOYSA-N
XLogP4.63
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.06
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate (CID 12051031) is ethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate is CCOC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of ethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate?
The InChIKey is BVNQDQBTNLNECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5S/c1-2-38-29(35)27-19-32(39(36,37)26-10-8-23-17-25(30)9-7-24(23)18-26)15-16-33(27)28(34)22-5-3-20(4-6-22)21-11-13-31-14-12-21/h3-14,17-18,27H,2,15-16,19H2,1H3.
What are the key properties of ethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate?
ethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate has a molecular weight of 564.06 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-4-ylbenzoyl)piperazine-2-carboxylate is sourced from PubChem (CID 12051031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).