2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid

C26H25NO6S — CID 10672346

IUPAC2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid
SMILESCOCCOc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C26H25NO6S/c1-32-18-19-33-23-14-10-21(11-15-23)22-12-16-24(17-13-22)34(30,31)27-25(26(28)29)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-17,25,27H,9,18-19H2,1H3,(H,28,29)
InChIKeyNJHUORLPMNSFLB-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.55
Rot. Bonds10

About 2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid

2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid (PubChem CID 10672346) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid
PubChem CID10672346
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Name2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid
SMILESCOCCOc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C26H25NO6S/c1-32-18-19-33-23-14-10-21(11-15-23)22-12-16-24(17-13-22)34(30,31)27-25(26(28)29)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-17,25,27H,9,18-19H2,1H3,(H,28,29)
InChIKeyNJHUORLPMNSFLB-UHFFFAOYSA-N
XLogP3.55
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid?
The IUPAC name of 2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid (CID 10672346) is 2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid.
What is the SMILES notation for 2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid?
The canonical SMILES for 2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid is COCCOc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid?
The InChIKey is NJHUORLPMNSFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-32-18-19-33-23-14-10-21(11-15-23)22-12-16-24(17-13-22)34(30,31)27-25(26(28)29)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-17,25,27H,9,18-19H2,1H3,(H,28,29).
What are the key properties of 2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid?
2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid has a molecular weight of 479.55 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid is sourced from PubChem (CID 10672346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).