4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid

C26H41Cl2NO5S — CID 10578593

IUPAC4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid
SMILESCCCCCCCN(CCCCCCC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H41Cl2NO5S/c1-3-5-7-9-11-17-29(18-12-10-8-6-4-2)26(32)21(13-16-25(30)31)20-35(33,34)22-14-15-23(27)24(28)19-22/h14-15,19,21H,3-13,16-18,20H2,1-2H3,(H,30,31)
InChIKeyCFEKBXDGZWGECJ-UHFFFAOYSA-N
MW550.59 g/mol
LogP7.02
Rot. Bonds19

About 4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid

4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid (PubChem CID 10578593) has the molecular formula C26H41Cl2NO5S and a molecular weight of 550.59 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid
PubChem CID10578593
Molecular FormulaC26H41Cl2NO5S
Molecular Weight550.59 g/mol
Exact Mass549.21
IUPAC Name4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid
SMILESCCCCCCCN(CCCCCCC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H41Cl2NO5S/c1-3-5-7-9-11-17-29(18-12-10-8-6-4-2)26(32)21(13-16-25(30)31)20-35(33,34)22-14-15-23(27)24(28)19-22/h14-15,19,21H,3-13,16-18,20H2,1-2H3,(H,30,31)
InChIKeyCFEKBXDGZWGECJ-UHFFFAOYSA-N
XLogP7.02
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
CID 10530335
5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid
CID 10648259
4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid
CID 10601959
5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
CID 10839336
4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
CID 11799201
methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate
CID 10744487
(4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid
CID 67898893
5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid
CID 76973340
(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid
CID 54072627
(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
CID 139816413

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid (CID 10578593) is 4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid is CCCCCCCN(CCCCCCC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid?
The InChIKey is CFEKBXDGZWGECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41Cl2NO5S/c1-3-5-7-9-11-17-29(18-12-10-8-6-4-2)26(32)21(13-16-25(30)31)20-35(33,34)22-14-15-23(27)24(28)19-22/h14-15,19,21H,3-13,16-18,20H2,1-2H3,(H,30,31).
What are the key properties of 4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid?
4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid has a molecular weight of 550.59 g/mol, XLogP of 7.02, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid is sourced from PubChem (CID 10578593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).