4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid

C27H30ClN3O5S — CID 22033462

IUPAC4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid
SMILES[H]/N=C(\N)c1ccc(CCOc2cc(C)cc(N(C(C)CCC(=O)O)S(=O)(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C27H30ClN3O5S/c1-18-15-22(17-23(16-18)36-14-13-20-8-10-21(11-9-20)27(29)30)31(19(2)7-12-26(32)33)37(34,35)25-6-4-3-5-24(25)28/h3-6,8-11,15-17,19H,7,12-14H2,1-2H3,(H3,29,30)(H,32,33)
InChIKeyZJVUJDASFHRSRK-UHFFFAOYSA-N
MW544.07 g/mol
LogP5.00
Rot. Bonds12

About 4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid

4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid (PubChem CID 22033462) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is 4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid.

Molecular Properties

Compound Name4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid
PubChem CID22033462
Molecular FormulaC27H30ClN3O5S
Molecular Weight544.07 g/mol
Exact Mass543.16
IUPAC Name4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid
SMILES[H]/N=C(\N)c1ccc(CCOc2cc(C)cc(N(C(C)CCC(=O)O)S(=O)(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C27H30ClN3O5S/c1-18-15-22(17-23(16-18)36-14-13-20-8-10-21(11-9-20)27(29)30)31(19(2)7-12-26(32)33)37(34,35)25-6-4-3-5-24(25)28/h3-6,8-11,15-17,19H,7,12-14H2,1-2H3,(H3,29,30)(H,32,33)
InChIKeyZJVUJDASFHRSRK-UHFFFAOYSA-N
XLogP5.00
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid?
The IUPAC name of 4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid (CID 22033462) is 4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid.
What is the SMILES notation for 4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid?
The canonical SMILES for 4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid is [H]/N=C(\N)c1ccc(CCOc2cc(C)cc(N(C(C)CCC(=O)O)S(=O)(=O)c3ccccc3Cl)c2)cc1.
What is the InChIKey of 4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid?
The InChIKey is ZJVUJDASFHRSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c1-18-15-22(17-23(16-18)36-14-13-20-8-10-21(11-9-20)27(29)30)31(19(2)7-12-26(32)33)37(34,35)25-6-4-3-5-24(25)28/h3-6,8-11,15-17,19H,7,12-14H2,1-2H3,(H3,29,30)(H,32,33).
What are the key properties of 4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid?
4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid has a molecular weight of 544.07 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid is sourced from PubChem (CID 22033462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).