5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid

C23H24Cl2N6O5S — CID 22614528

IUPAC5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(N2CCCC2)cc1)C(=O)Cn1nnnc1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C23H24Cl2N6O5S/c24-18-4-3-5-19(25)17(18)12-22-26-28-29-31(22)14-21(32)20(13-23(33)34)27-37(35,36)16-8-6-15(7-9-16)30-10-1-2-11-30/h3-9,20,27H,1-2,10-14H2,(H,33,34)
InChIKeySLHBPZFAGZKRLN-UHFFFAOYSA-N
MW567.46 g/mol
LogP2.56
Rot. Bonds11

About 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid

5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid (PubChem CID 22614528) has the molecular formula C23H24Cl2N6O5S and a molecular weight of 567.46 g/mol. Its IUPAC name is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid
PubChem CID22614528
Molecular FormulaC23H24Cl2N6O5S
Molecular Weight567.46 g/mol
Exact Mass566.09
IUPAC Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(N2CCCC2)cc1)C(=O)Cn1nnnc1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C23H24Cl2N6O5S/c24-18-4-3-5-19(25)17(18)12-22-26-28-29-31(22)14-21(32)20(13-23(33)34)27-37(35,36)16-8-6-15(7-9-16)30-10-1-2-11-30/h3-9,20,27H,1-2,10-14H2,(H,33,34)
InChIKeySLHBPZFAGZKRLN-UHFFFAOYSA-N
XLogP2.56
TPSA147.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.46
LogP ≤ 52.56
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-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid (CID 22614528) is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid is O=C(O)CC(NS(=O)(=O)c1ccc(N2CCCC2)cc1)C(=O)Cn1nnnc1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is SLHBPZFAGZKRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O5S/c24-18-4-3-5-19(25)17(18)12-22-26-28-29-31(22)14-21(32)20(13-23(33)34)27-37(35,36)16-8-6-15(7-9-16)30-10-1-2-11-30/h3-9,20,27H,1-2,10-14H2,(H,33,34).
What are the key properties of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid?
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 567.46 g/mol, XLogP of 2.56, 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-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 22614528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).