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

C21H22N2O7S — CID 10623250

IUPAC6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid
SMILESCOCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1)C(=O)O
InChIInChI=1S/C21H22N2O7S/c1-29-14-4-3-5-19(21(25)26)23-31(27,28)18-12-8-16(9-13-18)22-20(24)15-6-10-17(30-2)11-7-15/h6-13,19,23H,5,14H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyQFUKIOJKDCKUGI-UHFFFAOYSA-N
MW446.48 g/mol
LogP1.72
Rot. Bonds9

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

6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid (PubChem CID 10623250) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is 6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid.

Molecular Properties

Compound Name6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid
PubChem CID10623250
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid
SMILESCOCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1)C(=O)O
InChIInChI=1S/C21H22N2O7S/c1-29-14-4-3-5-19(21(25)26)23-31(27,28)18-12-8-16(9-13-18)22-20(24)15-6-10-17(30-2)11-7-15/h6-13,19,23H,5,14H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyQFUKIOJKDCKUGI-UHFFFAOYSA-N
XLogP1.72
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 51.72
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 6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid?
The IUPAC name of 6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid (CID 10623250) is 6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid.
What is the SMILES notation for 6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid?
The canonical SMILES for 6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid is COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1)C(=O)O.
What is the InChIKey of 6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid?
The InChIKey is QFUKIOJKDCKUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-29-14-4-3-5-19(21(25)26)23-31(27,28)18-12-8-16(9-13-18)22-20(24)15-6-10-17(30-2)11-7-15/h6-13,19,23H,5,14H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid?
6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid has a molecular weight of 446.48 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]hex-4-ynoic acid is sourced from PubChem (CID 10623250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).