4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid

C21H19NO7S — CID 75431889

IUPAC4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC(=O)c2occc2CS(=O)(=O)c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C21H19NO7S/c1-28-18-11-14(7-8-17(18)21(24)25)12-22-20(23)19-15(9-10-29-19)13-30(26,27)16-5-3-2-4-6-16/h2-11H,12-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyLSFNJVMCNMCXJX-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.89
Rot. Bonds8

About 4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid

4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 75431889) has the molecular formula C21H19NO7S and a molecular weight of 429.45 g/mol. Its IUPAC name is 4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID75431889
Molecular FormulaC21H19NO7S
Molecular Weight429.45 g/mol
Exact Mass429.09
IUPAC Name4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC(=O)c2occc2CS(=O)(=O)c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C21H19NO7S/c1-28-18-11-14(7-8-17(18)21(24)25)12-22-20(23)19-15(9-10-29-19)13-30(26,27)16-5-3-2-4-6-16/h2-11H,12-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyLSFNJVMCNMCXJX-UHFFFAOYSA-N
XLogP2.89
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 51283662
3-(benzenesulfonylmethyl)-N-[(2,5-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 33114149
4-(acetamidomethyl)-2-methoxybenzoic acid
CID 131252000
3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide
CID 36711218
2-methoxy-4-[[(5-methylfuran-2-carbonyl)amino]methyl]benzoic acid
CID 154805734
methyl 3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-2-methylbenzoate
CID 30804496
3-(benzenesulfonylmethyl)-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]furan-2-carboxamide
CID 56552534
[3-(benzenesulfonylmethyl)furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 35131631
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 30908299
3-(benzenesulfonylmethyl)-N-[2-(3-methylphenoxy)ethyl]furan-2-carboxamide
CID 46665187
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466131
ethyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 35726189

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid (CID 75431889) is 4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid is COc1cc(CNC(=O)c2occc2CS(=O)(=O)c2ccccc2)ccc1C(=O)O.
What is the InChIKey of 4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is LSFNJVMCNMCXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7S/c1-28-18-11-14(7-8-17(18)21(24)25)12-22-20(23)19-15(9-10-29-19)13-30(26,27)16-5-3-2-4-6-16/h2-11H,12-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid?
4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 429.45 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 75431889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).