5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid

C20H19Cl2N5O6S — CID 22614634

IUPAC5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid
SMILESCOc1ccc(S(=O)(=O)NC(CC(=O)O)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C20H19Cl2N5O6S/c1-33-12-5-7-13(8-6-12)34(31,32)25-17(10-20(29)30)18(28)11-27-24-19(23-26-27)9-14-15(21)3-2-4-16(14)22/h2-8,17,25H,9-11H2,1H3,(H,29,30)
InChIKeyPZEWUJPJALWZMZ-UHFFFAOYSA-N
MW528.37 g/mol
LogP1.97
Rot. Bonds11

About 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid

5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid (PubChem CID 22614634) has the molecular formula C20H19Cl2N5O6S and a molecular weight of 528.37 g/mol. Its IUPAC name is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid
PubChem CID22614634
Molecular FormulaC20H19Cl2N5O6S
Molecular Weight528.37 g/mol
Exact Mass527.04
IUPAC Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid
SMILESCOc1ccc(S(=O)(=O)NC(CC(=O)O)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C20H19Cl2N5O6S/c1-33-12-5-7-13(8-6-12)34(31,32)25-17(10-20(29)30)18(28)11-27-24-19(23-26-27)9-14-15(21)3-2-4-16(14)22/h2-8,17,25H,9-11H2,1H3,(H,29,30)
InChIKeyPZEWUJPJALWZMZ-UHFFFAOYSA-N
XLogP1.97
TPSA153.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid?
The IUPAC name of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid (CID 22614634) is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid is COc1ccc(S(=O)(=O)NC(CC(=O)O)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)cc1.
What is the InChIKey of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid?
The InChIKey is PZEWUJPJALWZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O6S/c1-33-12-5-7-13(8-6-12)34(31,32)25-17(10-20(29)30)18(28)11-27-24-19(23-26-27)9-14-15(21)3-2-4-16(14)22/h2-8,17,25H,9-11H2,1H3,(H,29,30).
What are the key properties of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid?
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid has a molecular weight of 528.37 g/mol, XLogP of 1.97, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxopentanoic acid is sourced from PubChem (CID 22614634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).