2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide

C29H27ClN4O4S — CID 18628925

IUPAC2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide
SMILESCC1C(CC(N)=O)N(C(=O)c2ccc(-c3ccncc3)cc2)CCN1S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C29H27ClN4O4S/c1-19-27(18-28(31)35)33(29(36)22-4-2-20(3-5-22)21-10-12-32-13-11-21)14-15-34(19)39(37,38)26-9-7-23-16-25(30)8-6-24(23)17-26/h2-13,16-17,19,27H,14-15,18H2,1H3,(H2,31,35)
InChIKeyZPVRGFRFHNKSDO-UHFFFAOYSA-N
MW563.08 g/mol
LogP4.33
Rot. Bonds6

About 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide

2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide (PubChem CID 18628925) has the molecular formula C29H27ClN4O4S and a molecular weight of 563.08 g/mol. Its IUPAC name is 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide
PubChem CID18628925
Molecular FormulaC29H27ClN4O4S
Molecular Weight563.08 g/mol
Exact Mass562.14
IUPAC Name2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide
SMILESCC1C(CC(N)=O)N(C(=O)c2ccc(-c3ccncc3)cc2)CCN1S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C29H27ClN4O4S/c1-19-27(18-28(31)35)33(29(36)22-4-2-20(3-5-22)21-10-12-32-13-11-21)14-15-34(19)39(37,38)26-9-7-23-16-25(30)8-6-24(23)17-26/h2-13,16-17,19,27H,14-15,18H2,1H3,(H2,31,35)
InChIKeyZPVRGFRFHNKSDO-UHFFFAOYSA-N
XLogP4.33
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.08
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide?
The IUPAC name of 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide (CID 18628925) is 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide.
What is the SMILES notation for 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide?
The canonical SMILES for 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide is CC1C(CC(N)=O)N(C(=O)c2ccc(-c3ccncc3)cc2)CCN1S(=O)(=O)c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide?
The InChIKey is ZPVRGFRFHNKSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O4S/c1-19-27(18-28(31)35)33(29(36)22-4-2-20(3-5-22)21-10-12-32-13-11-21)14-15-34(19)39(37,38)26-9-7-23-16-25(30)8-6-24(23)17-26/h2-13,16-17,19,27H,14-15,18H2,1H3,(H2,31,35).
What are the key properties of 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide?
2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide has a molecular weight of 563.08 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-3-methyl-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 18628925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).