5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid

C18H18Cl2N2O5S — CID 25175267

IUPAC5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid
SMILESO=C(CCCCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C18H18Cl2N2O5S/c19-12-4-7-14(8-5-12)28(26,27)21-10-2-1-3-17(23)22-16-9-6-13(20)11-15(16)18(24)25/h4-9,11,21H,1-3,10H2,(H,22,23)(H,24,25)
InChIKeyKKSDANVANKKQLS-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.78
Rot. Bonds9

About 5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid

5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid (PubChem CID 25175267) has the molecular formula C18H18Cl2N2O5S and a molecular weight of 445.32 g/mol. Its IUPAC name is 5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid
PubChem CID25175267
Molecular FormulaC18H18Cl2N2O5S
Molecular Weight445.32 g/mol
Exact Mass444.03
IUPAC Name5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid
SMILESO=C(CCCCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C18H18Cl2N2O5S/c19-12-4-7-14(8-5-12)28(26,27)21-10-2-1-3-17(23)22-16-9-6-13(20)11-15(16)18(24)25/h4-9,11,21H,1-3,10H2,(H,22,23)(H,24,25)
InChIKeyKKSDANVANKKQLS-UHFFFAOYSA-N
XLogP3.78
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.78
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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Related Compounds

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CID 5127490
3-[(4-tert-butylphenyl)sulfonylamino]-N-(5-chloro-2-methylphenyl)propanamide
CID 9403064
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid?
The IUPAC name of 5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid (CID 25175267) is 5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid is O=C(CCCCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid?
The InChIKey is KKSDANVANKKQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5S/c19-12-4-7-14(8-5-12)28(26,27)21-10-2-1-3-17(23)22-16-9-6-13(20)11-15(16)18(24)25/h4-9,11,21H,1-3,10H2,(H,22,23)(H,24,25).
What are the key properties of 5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid?
5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid has a molecular weight of 445.32 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid is sourced from PubChem (CID 25175267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).