5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid

C25H21Cl2N5O6S — CID 22614652

IUPAC5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C25H21Cl2N5O6S/c26-20-7-4-8-21(27)19(20)13-24-28-31-32(29-24)15-23(33)22(14-25(34)35)30-39(36,37)18-11-9-17(10-12-18)38-16-5-2-1-3-6-16/h1-12,22,30H,13-15H2,(H,34,35)
InChIKeyMKRVCHPJGNARLR-UHFFFAOYSA-N
MW590.45 g/mol
LogP3.75
Rot. Bonds12

About 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid

5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid (PubChem CID 22614652) has the molecular formula C25H21Cl2N5O6S and a molecular weight of 590.45 g/mol. Its IUPAC name is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid
PubChem CID22614652
Molecular FormulaC25H21Cl2N5O6S
Molecular Weight590.45 g/mol
Exact Mass589.06
IUPAC Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C25H21Cl2N5O6S/c26-20-7-4-8-21(27)19(20)13-24-28-31-32(29-24)15-23(33)22(14-25(34)35)30-39(36,37)18-11-9-17(10-12-18)38-16-5-2-1-3-6-16/h1-12,22,30H,13-15H2,(H,34,35)
InChIKeyMKRVCHPJGNARLR-UHFFFAOYSA-N
XLogP3.75
TPSA153.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.45
LogP ≤ 53.75
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]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid (CID 22614652) is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid is O=C(O)CC(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid?
The InChIKey is MKRVCHPJGNARLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O6S/c26-20-7-4-8-21(27)19(20)13-24-28-31-32(29-24)15-23(33)22(14-25(34)35)30-39(36,37)18-11-9-17(10-12-18)38-16-5-2-1-3-6-16/h1-12,22,30H,13-15H2,(H,34,35).
What are the key properties of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid?
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid has a molecular weight of 590.45 g/mol, XLogP of 3.75, 12 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]-4-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 22614652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).