2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid

C25H25Cl2N3O4S — CID 142000025

IUPAC2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCCCNC(=O)Nc1cccc(-c2ccc(CC(NS(=O)c3cc(Cl)ccc3Cl)C(=O)O)cc2)c1
InChIInChI=1S/C25H25Cl2N3O4S/c1-2-12-28-25(33)29-20-5-3-4-18(14-20)17-8-6-16(7-9-17)13-22(24(31)32)30-35(34)23-15-19(26)10-11-21(23)27/h3-11,14-15,22,30H,2,12-13H2,1H3,(H,31,32)(H2,28,29,33)
InChIKeyFQNAHXWBNPMEKV-UHFFFAOYSA-N
MW534.47 g/mol
LogP5.50
Rot. Bonds10

About 2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid

2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid (PubChem CID 142000025) has the molecular formula C25H25Cl2N3O4S and a molecular weight of 534.47 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
PubChem CID142000025
Molecular FormulaC25H25Cl2N3O4S
Molecular Weight534.47 g/mol
Exact Mass533.09
IUPAC Name2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCCCNC(=O)Nc1cccc(-c2ccc(CC(NS(=O)c3cc(Cl)ccc3Cl)C(=O)O)cc2)c1
InChIInChI=1S/C25H25Cl2N3O4S/c1-2-12-28-25(33)29-20-5-3-4-18(14-20)17-8-6-16(7-9-17)13-22(24(31)32)30-35(34)23-15-19(26)10-11-21(23)27/h3-11,14-15,22,30H,2,12-13H2,1H3,(H,31,32)(H2,28,29,33)
InChIKeyFQNAHXWBNPMEKV-UHFFFAOYSA-N
XLogP5.50
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid (CID 142000025) is 2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid is CCCNC(=O)Nc1cccc(-c2ccc(CC(NS(=O)c3cc(Cl)ccc3Cl)C(=O)O)cc2)c1.
What is the InChIKey of 2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid?
The InChIKey is FQNAHXWBNPMEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S/c1-2-12-28-25(33)29-20-5-3-4-18(14-20)17-8-6-16(7-9-17)13-22(24(31)32)30-35(34)23-15-19(26)10-11-21(23)27/h3-11,14-15,22,30H,2,12-13H2,1H3,(H,31,32)(H2,28,29,33).
What are the key properties of 2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid?
2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid has a molecular weight of 534.47 g/mol, XLogP of 5.50, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 142000025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).