6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid

C23H26FN3O6S — CID 23647785

IUPAC6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid
SMILESCOc1c(-c2ccoc2)ccc(NS(=O)(=O)c2ccc(F)cc2NCCCN(C)C)c1C(=O)O
InChIInChI=1S/C23H26FN3O6S/c1-27(2)11-4-10-25-19-13-16(24)5-8-20(19)34(30,31)26-18-7-6-17(15-9-12-33-14-15)22(32-3)21(18)23(28)29/h5-9,12-14,25-26H,4,10-11H2,1-3H3,(H,28,29)
InChIKeyQYOPBLQYJFPVIF-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.96
Rot. Bonds11

About 6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid

6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid (PubChem CID 23647785) has the molecular formula C23H26FN3O6S and a molecular weight of 491.54 g/mol. Its IUPAC name is 6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid
PubChem CID23647785
Molecular FormulaC23H26FN3O6S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Name6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid
SMILESCOc1c(-c2ccoc2)ccc(NS(=O)(=O)c2ccc(F)cc2NCCCN(C)C)c1C(=O)O
InChIInChI=1S/C23H26FN3O6S/c1-27(2)11-4-10-25-19-13-16(24)5-8-20(19)34(30,31)26-18-7-6-17(15-9-12-33-14-15)22(32-3)21(18)23(28)29/h5-9,12-14,25-26H,4,10-11H2,1-3H3,(H,28,29)
InChIKeyQYOPBLQYJFPVIF-UHFFFAOYSA-N
XLogP3.96
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid?
The IUPAC name of 6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid (CID 23647785) is 6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid.
What is the SMILES notation for 6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid?
The canonical SMILES for 6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid is COc1c(-c2ccoc2)ccc(NS(=O)(=O)c2ccc(F)cc2NCCCN(C)C)c1C(=O)O.
What is the InChIKey of 6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid?
The InChIKey is QYOPBLQYJFPVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O6S/c1-27(2)11-4-10-25-19-13-16(24)5-8-20(19)34(30,31)26-18-7-6-17(15-9-12-33-14-15)22(32-3)21(18)23(28)29/h5-9,12-14,25-26H,4,10-11H2,1-3H3,(H,28,29).
What are the key properties of 6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid?
6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid has a molecular weight of 491.54 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[3-(dimethylamino)propylamino]-4-fluorophenyl]sulfonylamino]-3-(furan-3-yl)-2-methoxybenzoic acid is sourced from PubChem (CID 23647785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).