2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid

C26H24N2O7S — CID 10696977

IUPAC2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCOc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C26H24N2O7S/c1-34-21-14-10-19(11-15-21)25(29)27-20-12-16-23(17-13-20)36(32,33)28-24(26(30)31)9-5-6-18-35-22-7-3-2-4-8-22/h2-4,7-8,10-17,24,28H,9,18H2,1H3,(H,27,29)(H,30,31)
InChIKeyZZBMCFITYYSQSJ-UHFFFAOYSA-N
MW508.55 g/mol
LogP3.15
Rot. Bonds10

About 2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid

2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid (PubChem CID 10696977) has the molecular formula C26H24N2O7S and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid.

Molecular Properties

Compound Name2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid
PubChem CID10696977
Molecular FormulaC26H24N2O7S
Molecular Weight508.55 g/mol
Exact Mass508.13
IUPAC Name2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCOc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C26H24N2O7S/c1-34-21-14-10-19(11-15-21)25(29)27-20-12-16-23(17-13-20)36(32,33)28-24(26(30)31)9-5-6-18-35-22-7-3-2-4-8-22/h2-4,7-8,10-17,24,28H,9,18H2,1H3,(H,27,29)(H,30,31)
InChIKeyZZBMCFITYYSQSJ-UHFFFAOYSA-N
XLogP3.15
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid?
The IUPAC name of 2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid (CID 10696977) is 2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid.
What is the SMILES notation for 2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid?
The canonical SMILES for 2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid is COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCOc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid?
The InChIKey is ZZBMCFITYYSQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O7S/c1-34-21-14-10-19(11-15-21)25(29)27-20-12-16-23(17-13-20)36(32,33)28-24(26(30)31)9-5-6-18-35-22-7-3-2-4-8-22/h2-4,7-8,10-17,24,28H,9,18H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid?
2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid has a molecular weight of 508.55 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-phenoxyhex-4-ynoic acid is sourced from PubChem (CID 10696977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).