2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid

C24H21ClF2N2O5S — CID 18682745

IUPAC2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid
SMILESO=C(NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1cccc(F)c1F
InChIInChI=1S/C24H21ClF2N2O5S/c25-17-10-6-15(7-11-17)16-8-12-18(13-9-16)35(33,34)29-21(24(31)32)5-2-14-28-23(30)19-3-1-4-20(26)22(19)27/h1,3-4,6-13,21,29H,2,5,14H2,(H,28,30)(H,31,32)
InChIKeyMJJKTHIMKVZCIO-UHFFFAOYSA-N
MW522.96 g/mol
LogP4.23
Rot. Bonds10

About 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid

2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid (PubChem CID 18682745) has the molecular formula C24H21ClF2N2O5S and a molecular weight of 522.96 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid
PubChem CID18682745
Molecular FormulaC24H21ClF2N2O5S
Molecular Weight522.96 g/mol
Exact Mass522.08
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid
SMILESO=C(NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1cccc(F)c1F
InChIInChI=1S/C24H21ClF2N2O5S/c25-17-10-6-15(7-11-17)16-8-12-18(13-9-16)35(33,34)29-21(24(31)32)5-2-14-28-23(30)19-3-1-4-20(26)22(19)27/h1,3-4,6-13,21,29H,2,5,14H2,(H,28,30)(H,31,32)
InChIKeyMJJKTHIMKVZCIO-UHFFFAOYSA-N
XLogP4.23
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid (CID 18682745) is 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid is O=C(NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1cccc(F)c1F.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid?
The InChIKey is MJJKTHIMKVZCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O5S/c25-17-10-6-15(7-11-17)16-8-12-18(13-9-16)35(33,34)29-21(24(31)32)5-2-14-28-23(30)19-3-1-4-20(26)22(19)27/h1,3-4,6-13,21,29H,2,5,14H2,(H,28,30)(H,31,32).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid?
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid has a molecular weight of 522.96 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 18682745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).