methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate

C32H30ClN3O7S — CID 22709520

IUPACmethyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC(CC(=O)OC)N1C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C32H30ClN3O7S/c1-42-30(37)17-27-19-35(44(40,41)29-10-8-24-15-26(33)9-7-25(24)16-29)20-28(18-31(38)43-2)36(27)32(39)23-5-3-21(4-6-23)22-11-13-34-14-12-22/h3-16,27-28H,17-20H2,1-2H3
InChIKeyHQXGHGGIANQVOO-UHFFFAOYSA-N
MW636.13 g/mol
LogP4.57
Rot. Bonds8

About methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate

methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate (PubChem CID 22709520) has the molecular formula C32H30ClN3O7S and a molecular weight of 636.13 g/mol. Its IUPAC name is methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate
PubChem CID22709520
Molecular FormulaC32H30ClN3O7S
Molecular Weight636.13 g/mol
Exact Mass635.15
IUPAC Namemethyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC(CC(=O)OC)N1C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C32H30ClN3O7S/c1-42-30(37)17-27-19-35(44(40,41)29-10-8-24-15-26(33)9-7-25(24)16-29)20-28(18-31(38)43-2)36(27)32(39)23-5-3-21(4-6-23)22-11-13-34-14-12-22/h3-16,27-28H,17-20H2,1-2H3
InChIKeyHQXGHGGIANQVOO-UHFFFAOYSA-N
XLogP4.57
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.13
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate (CID 22709520) is methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate is COC(=O)CC1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC(CC(=O)OC)N1C(=O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate?
The InChIKey is HQXGHGGIANQVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O7S/c1-42-30(37)17-27-19-35(44(40,41)29-10-8-24-15-26(33)9-7-25(24)16-29)20-28(18-31(38)43-2)36(27)32(39)23-5-3-21(4-6-23)22-11-13-34-14-12-22/h3-16,27-28H,17-20H2,1-2H3.
What are the key properties of methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate?
methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate has a molecular weight of 636.13 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate is sourced from PubChem (CID 22709520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).