4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid

C10H11F3N2O5S — CID 114806155

IUPAC4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C10H11F3N2O5S/c1-20-8-3-2-6(9(16)17)4-7(8)15-21(18,19)14-5-10(11,12)13/h2-4,14-15H,5H2,1H3,(H,16,17)
InChIKeyFVPUQRXZALLZPI-UHFFFAOYSA-N
MW328.27 g/mol
LogP1.20
Rot. Bonds6

About 4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid

4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid (PubChem CID 114806155) has the molecular formula C10H11F3N2O5S and a molecular weight of 328.27 g/mol. Its IUPAC name is 4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
PubChem CID114806155
Molecular FormulaC10H11F3N2O5S
Molecular Weight328.27 g/mol
Exact Mass328.03
IUPAC Name4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C10H11F3N2O5S/c1-20-8-3-2-6(9(16)17)4-7(8)15-21(18,19)14-5-10(11,12)13/h2-4,14-15H,5H2,1H3,(H,16,17)
InChIKeyFVPUQRXZALLZPI-UHFFFAOYSA-N
XLogP1.20
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid
CID 54432785
3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid
CID 63742420
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid
CID 89455462
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate
CID 114811459
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011
cyclohexyl-[3-(ethylsulfamoylamino)-4-methoxyphenyl]methanone
CID 110613398
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
3-(butan-2-ylamino)-4-methoxybenzoic acid
CID 63742955

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid?
The IUPAC name of 4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid (CID 114806155) is 4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid?
The canonical SMILES for 4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid is COc1ccc(C(=O)O)cc1NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid?
The InChIKey is FVPUQRXZALLZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O5S/c1-20-8-3-2-6(9(16)17)4-7(8)15-21(18,19)14-5-10(11,12)13/h2-4,14-15H,5H2,1H3,(H,16,17).
What are the key properties of 4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid?
4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid has a molecular weight of 328.27 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid is sourced from PubChem (CID 114806155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).