5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid

C23H35Cl2NO3S — CID 10648259

IUPAC5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCCC(=O)O)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H35Cl2NO3S/c1-3-5-7-14-26(15-8-6-4-2)23(29)18(10-9-11-22(27)28)17-30-19-12-13-20(24)21(25)16-19/h12-13,16,18H,3-11,14-15,17H2,1-2H3,(H,27,28)
InChIKeyOEELWQWGOJBJKI-UHFFFAOYSA-N
MW476.51 g/mol
LogP7.17
Rot. Bonds16

About 5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid

5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid (PubChem CID 10648259) has the molecular formula C23H35Cl2NO3S and a molecular weight of 476.51 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid
PubChem CID10648259
Molecular FormulaC23H35Cl2NO3S
Molecular Weight476.51 g/mol
Exact Mass475.17
IUPAC Name5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCCC(=O)O)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H35Cl2NO3S/c1-3-5-7-14-26(15-8-6-4-2)23(29)18(10-9-11-22(27)28)17-30-19-12-13-20(24)21(25)16-19/h12-13,16,18H,3-11,14-15,17H2,1-2H3,(H,27,28)
InChIKeyOEELWQWGOJBJKI-UHFFFAOYSA-N
XLogP7.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 57.17
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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Related Compounds

4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid
CID 10578593
benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate
CID 19802326
4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid
CID 82776686
5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid
CID 76973340
4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
CID 11799201
(4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid
CID 67898893
N-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-N',N'-dipentylpropanediamide
CID 10623208
3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 20988590
3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid
CID 65058470
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
CID 139816413
5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
CID 174970280

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid?
The IUPAC name of 5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid (CID 10648259) is 5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid?
The canonical SMILES for 5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid is CCCCCN(CCCCC)C(=O)C(CCCC(=O)O)CSc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid?
The InChIKey is OEELWQWGOJBJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35Cl2NO3S/c1-3-5-7-14-26(15-8-6-4-2)23(29)18(10-9-11-22(27)28)17-30-19-12-13-20(24)21(25)16-19/h12-13,16,18H,3-11,14-15,17H2,1-2H3,(H,27,28).
What are the key properties of 5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid?
5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid has a molecular weight of 476.51 g/mol, XLogP of 7.17, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid is sourced from PubChem (CID 10648259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).