3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid

C15H18N2O6S — CID 99979694

IUPAC3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid
SMILESCOCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccco1
InChIInChI=1S/C15H18N2O6S/c1-22-8-6-16-13-5-4-11(15(18)19)9-14(13)24(20,21)17-10-12-3-2-7-23-12/h2-5,7,9,16-17H,6,8,10H2,1H3,(H,18,19)
InChIKeyVSHDXNNMBDPIEW-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.51
Rot. Bonds9

About 3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid

3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid (PubChem CID 99979694) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid
PubChem CID99979694
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid
SMILESCOCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccco1
InChIInChI=1S/C15H18N2O6S/c1-22-8-6-16-13-5-4-11(15(18)19)9-14(13)24(20,21)17-10-12-3-2-7-23-12/h2-5,7,9,16-17H,6,8,10H2,1H3,(H,18,19)
InChIKeyVSHDXNNMBDPIEW-UHFFFAOYSA-N
XLogP1.51
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid
CID 99979688
3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
CID 99979635
4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid
CID 99980659
4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979861
4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid
CID 99978870
4-(2-methoxyethylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132656810
4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979186
5-acetyl-N-(furan-2-ylmethyl)-2-methoxybenzenesulfonamide
CID 39445497
4-(furan-2-ylmethylamino)-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979922
3-(furan-2-ylmethylsulfamoyl)benzoic acid
CID 972732
4-(2-methoxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652558
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid
CID 99978528

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid?
The IUPAC name of 3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid (CID 99979694) is 3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid.
What is the SMILES notation for 3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid?
The canonical SMILES for 3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid is COCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid?
The InChIKey is VSHDXNNMBDPIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-22-8-6-16-13-5-4-11(15(18)19)9-14(13)24(20,21)17-10-12-3-2-7-23-12/h2-5,7,9,16-17H,6,8,10H2,1H3,(H,18,19).
What are the key properties of 3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid?
3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid has a molecular weight of 354.38 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid is sourced from PubChem (CID 99979694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).