2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid

C26H28ClN3O5S — CID 18682756

IUPAC2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid
SMILESCN(C)c1ccccc1C(=O)NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C26H28ClN3O5S/c1-30(2)24-8-4-3-6-22(24)25(31)28-17-5-7-23(26(32)33)29-36(34,35)21-15-11-19(12-16-21)18-9-13-20(27)14-10-18/h3-4,6,8-16,23,29H,5,7,17H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyBRYKPFUDAWQIKB-UHFFFAOYSA-N
MW530.05 g/mol
LogP4.01
Rot. Bonds11

About 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid

2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid (PubChem CID 18682756) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid
PubChem CID18682756
Molecular FormulaC26H28ClN3O5S
Molecular Weight530.05 g/mol
Exact Mass529.14
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid
SMILESCN(C)c1ccccc1C(=O)NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C26H28ClN3O5S/c1-30(2)24-8-4-3-6-22(24)25(31)28-17-5-7-23(26(32)33)29-36(34,35)21-15-11-19(12-16-21)18-9-13-20(27)14-10-18/h3-4,6,8-16,23,29H,5,7,17H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyBRYKPFUDAWQIKB-UHFFFAOYSA-N
XLogP4.01
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.05
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(dimethylamino)benzoyl]amino]pentanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid (CID 18682756) is 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid is CN(C)c1ccccc1C(=O)NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid?
The InChIKey is BRYKPFUDAWQIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c1-30(2)24-8-4-3-6-22(24)25(31)28-17-5-7-23(26(32)33)29-36(34,35)21-15-11-19(12-16-21)18-9-13-20(27)14-10-18/h3-4,6,8-16,23,29H,5,7,17H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid?
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid has a molecular weight of 530.05 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 18682756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).