3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid

C23H25Cl2N5O6S — CID 22614581

IUPAC3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid
SMILESCCCCOc1ccc(S(=O)(=O)NC(CC(=O)O)C(=O)Cn2nnnc2Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C23H25Cl2N5O6S/c1-2-3-11-36-15-7-9-16(10-8-15)37(34,35)27-20(13-23(32)33)21(31)14-30-22(26-28-29-30)12-17-18(24)5-4-6-19(17)25/h4-10,20,27H,2-3,11-14H2,1H3,(H,32,33)
InChIKeyQEGPYQANBSEXMW-UHFFFAOYSA-N
MW570.46 g/mol
LogP3.14
Rot. Bonds14

About 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid

3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid (PubChem CID 22614581) has the molecular formula C23H25Cl2N5O6S and a molecular weight of 570.46 g/mol. Its IUPAC name is 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid
PubChem CID22614581
Molecular FormulaC23H25Cl2N5O6S
Molecular Weight570.46 g/mol
Exact Mass569.09
IUPAC Name3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid
SMILESCCCCOc1ccc(S(=O)(=O)NC(CC(=O)O)C(=O)Cn2nnnc2Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C23H25Cl2N5O6S/c1-2-3-11-36-15-7-9-16(10-8-15)37(34,35)27-20(13-23(32)33)21(31)14-30-22(26-28-29-30)12-17-18(24)5-4-6-19(17)25/h4-10,20,27H,2-3,11-14H2,1H3,(H,32,33)
InChIKeyQEGPYQANBSEXMW-UHFFFAOYSA-N
XLogP3.14
TPSA153.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid?
The IUPAC name of 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid (CID 22614581) is 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid.
What is the SMILES notation for 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid?
The canonical SMILES for 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid is CCCCOc1ccc(S(=O)(=O)NC(CC(=O)O)C(=O)Cn2nnnc2Cc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid?
The InChIKey is QEGPYQANBSEXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O6S/c1-2-3-11-36-15-7-9-16(10-8-15)37(34,35)27-20(13-23(32)33)21(31)14-30-22(26-28-29-30)12-17-18(24)5-4-6-19(17)25/h4-10,20,27H,2-3,11-14H2,1H3,(H,32,33).
What are the key properties of 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid?
3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid has a molecular weight of 570.46 g/mol, XLogP of 3.14, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxopentanoic acid is sourced from PubChem (CID 22614581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).