4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid

C22H34ClNO4S — CID 10694574

IUPAC4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)O)CS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H34ClNO4S/c1-3-5-7-15-24(16-8-6-4-2)22(27)18(9-14-21(25)26)17-29(28)20-12-10-19(23)11-13-20/h10-13,18H,3-9,14-17H2,1-2H3,(H,25,26)
InChIKeyIYVQFGDKBIEBDX-UHFFFAOYSA-N
MW444.04 g/mol
LogP5.14
Rot. Bonds15

About 4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid

4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid (PubChem CID 10694574) has the molecular formula C22H34ClNO4S and a molecular weight of 444.04 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
PubChem CID10694574
Molecular FormulaC22H34ClNO4S
Molecular Weight444.04 g/mol
Exact Mass443.19
IUPAC Name4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)O)CS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H34ClNO4S/c1-3-5-7-15-24(16-8-6-4-2)22(27)18(9-14-21(25)26)17-29(28)20-12-10-19(23)11-13-20/h10-13,18H,3-9,14-17H2,1-2H3,(H,25,26)
InChIKeyIYVQFGDKBIEBDX-UHFFFAOYSA-N
XLogP5.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.04
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid (CID 10694574) is 4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid is CCCCCN(CCCCC)C(=O)C(CCC(=O)O)CS(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid?
The InChIKey is IYVQFGDKBIEBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClNO4S/c1-3-5-7-15-24(16-8-6-4-2)22(27)18(9-14-21(25)26)17-29(28)20-12-10-19(23)11-13-20/h10-13,18H,3-9,14-17H2,1-2H3,(H,25,26).
What are the key properties of 4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid?
4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid has a molecular weight of 444.04 g/mol, XLogP of 5.14, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid is sourced from PubChem (CID 10694574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).