4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid

C22H19F2NO5S — CID 25207453

IUPAC4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
SMILESCOc1cccc(CN(Cc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H19F2NO5S/c1-30-18-4-2-3-15(11-18)13-25(14-16-5-10-20(23)21(24)12-16)31(28,29)19-8-6-17(7-9-19)22(26)27/h2-12H,13-14H2,1H3,(H,26,27)
InChIKeyXBEFCVHVOCBWMV-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.06
Rot. Bonds8

About 4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid

4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid (PubChem CID 25207453) has the molecular formula C22H19F2NO5S and a molecular weight of 447.46 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
PubChem CID25207453
Molecular FormulaC22H19F2NO5S
Molecular Weight447.46 g/mol
Exact Mass447.10
IUPAC Name4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
SMILESCOc1cccc(CN(Cc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H19F2NO5S/c1-30-18-4-2-3-15(11-18)13-25(14-16-5-10-20(23)21(24)12-16)31(28,29)19-8-6-17(7-9-19)22(26)27/h2-12H,13-14H2,1H3,(H,26,27)
InChIKeyXBEFCVHVOCBWMV-UHFFFAOYSA-N
XLogP4.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
CID 23857762
4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid;4-[[benzenesulfonyl-[(2-methoxyphenyl)methyl]amino]methyl]benzoic acid;4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid;4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid;4-[benzyl-[(4-hydroxyphenyl)methyl]sulfamoyl]benzoic acid
CID 157413254
4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 90697398
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 141361157
ethyl 2-[(3-methoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
CID 10691967
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 131936762
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
(3-methoxyphenyl)methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 46548136

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid (CID 25207453) is 4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid is COc1cccc(CN(Cc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid?
The InChIKey is XBEFCVHVOCBWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO5S/c1-30-18-4-2-3-15(11-18)13-25(14-16-5-10-20(23)21(24)12-16)31(28,29)19-8-6-17(7-9-19)22(26)27/h2-12H,13-14H2,1H3,(H,26,27).
What are the key properties of 4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid?
4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid has a molecular weight of 447.46 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 25207453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).