4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid

C22H34BrNO4S — CID 11799201

IUPAC4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)O)CS(=O)c1cccc(Br)c1
InChIInChI=1S/C22H34BrNO4S/c1-3-5-7-14-24(15-8-6-4-2)22(27)18(12-13-21(25)26)17-29(28)20-11-9-10-19(23)16-20/h9-11,16,18H,3-8,12-15,17H2,1-2H3,(H,25,26)
InChIKeyRZAJTQLYXPEWEK-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.25
Rot. Bonds15

About 4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid

4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid (PubChem CID 11799201) has the molecular formula C22H34BrNO4S and a molecular weight of 488.49 g/mol. Its IUPAC name is 4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
PubChem CID11799201
Molecular FormulaC22H34BrNO4S
Molecular Weight488.49 g/mol
Exact Mass487.14
IUPAC Name4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)O)CS(=O)c1cccc(Br)c1
InChIInChI=1S/C22H34BrNO4S/c1-3-5-7-14-24(15-8-6-4-2)22(27)18(12-13-21(25)26)17-29(28)20-11-9-10-19(23)16-20/h9-11,16,18H,3-8,12-15,17H2,1-2H3,(H,25,26)
InChIKeyRZAJTQLYXPEWEK-UHFFFAOYSA-N
XLogP5.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.25
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

1-bromo-3-[(S)-butylsulfinyl]benzene
CID 95969928
5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid
CID 10674127
4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid
CID 10578593
5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid
CID 10648259
3-(3-bromophenyl)-1-heptyl-1-propylurea
CID 141136660
6-(3-bromophenyl)sulfinylhexan-2-one
CID 64637383
1-(3-bromophenyl)sulfinyl-N-methylbutan-2-amine
CID 64657409
1-(3-bromophenyl)dodecan-1-one
CID 146009457
(4S)-5-(dipentylamino)-4-(naphthalene-2-carbonylamino)-5-oxopentanoic acid
CID 3037347
6-(3-bromophenyl)sulfinylhexan-3-amine
CID 106807869
4-(3-bromo-N-propylanilino)butanoic acid
CID 100519019
(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid (CID 11799201) is 4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid is CCCCCN(CCCCC)C(=O)C(CCC(=O)O)CS(=O)c1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid?
The InChIKey is RZAJTQLYXPEWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BrNO4S/c1-3-5-7-14-24(15-8-6-4-2)22(27)18(12-13-21(25)26)17-29(28)20-11-9-10-19(23)16-20/h9-11,16,18H,3-8,12-15,17H2,1-2H3,(H,25,26).
What are the key properties of 4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid?
4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid has a molecular weight of 488.49 g/mol, XLogP of 5.25, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid is sourced from PubChem (CID 11799201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).