2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid

C23H26N2O6S — CID 10504081

IUPAC2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIInChI=1S/C23H26N2O6S/c1-30-20-9-5-18(6-10-20)19-7-11-21(12-8-19)32(28,29)24-22(23(26)27)4-2-3-13-25-14-16-31-17-15-25/h5-12,22,24H,4,13-17H2,1H3,(H,26,27)
InChIKeyDPNFTGXQMOIHKK-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.82
Rot. Bonds8

About 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid

2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid (PubChem CID 10504081) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid
PubChem CID10504081
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIInChI=1S/C23H26N2O6S/c1-30-20-9-5-18(6-10-20)19-7-11-21(12-8-19)32(28,29)24-22(23(26)27)4-2-3-13-25-14-16-31-17-15-25/h5-12,22,24H,4,13-17H2,1H3,(H,26,27)
InChIKeyDPNFTGXQMOIHKK-UHFFFAOYSA-N
XLogP1.82
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid (CID 10504081) is 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid is COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid?
The InChIKey is DPNFTGXQMOIHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-30-20-9-5-18(6-10-20)19-7-11-21(12-8-19)32(28,29)24-22(23(26)27)4-2-3-13-25-14-16-31-17-15-25/h5-12,22,24H,4,13-17H2,1H3,(H,26,27).
What are the key properties of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid?
2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid has a molecular weight of 458.54 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid is sourced from PubChem (CID 10504081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).