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

C108H100FN5O24S5 — CID 157413254

IUPAC4-[[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
SMILESCOc1ccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)cc1.COc1cccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c1.COc1ccccc1CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1.O=C(O)c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccccc2)cc1.O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(O)cc2)cc1
InChIInChI=1S/3C22H21NO5S.C21H18FNO4S.C21H19NO5S/c1-28-20-7-5-6-18(14-20)16-23(29(26,27)21-8-3-2-4-9-21)15-17-10-12-19(13-11-17)22(24)25;1-28-21-10-6-5-7-19(21)16-23(29(26,27)20-8-3-2-4-9-20)15-17-11-13-18(14-12-17)22(24)25;1-28-20-13-9-18(10-14-20)16-23(29(26,27)21-5-3-2-4-6-21)15-17-7-11-19(12-8-17)22(24)25;22-20-9-5-4-6-18(20)15-23(28(26,27)19-7-2-1-3-8-19)14-16-10-12-17(13-11-16)21(24)25;23-19-10-6-17(7-11-19)15-22(14-16-4-2-1-3-5-16)28(26,27)20-12-8-18(9-13-20)21(24)25/h3*2-14H,15-16H2,1H3,(H,24,25);1-13H,14-15H2,(H,24,25);1-13,23H,14-15H2,(H,24,25)
InChIKeyBONRBTJCCNBVPM-UHFFFAOYSA-N
MW2031.33 g/mol
LogP18.75
Rot. Bonds38

About 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

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 (PubChem CID 157413254) has the molecular formula C108H100FN5O24S5 and a molecular weight of 2031.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID157413254
Molecular FormulaC108H100FN5O24S5
Molecular Weight2031.33 g/mol
Exact Mass2029.53
IUPAC Name4-[[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
SMILESCOc1ccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)cc1.COc1cccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c1.COc1ccccc1CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1.O=C(O)c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccccc2)cc1.O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(O)cc2)cc1
InChIInChI=1S/3C22H21NO5S.C21H18FNO4S.C21H19NO5S/c1-28-20-7-5-6-18(14-20)16-23(29(26,27)21-8-3-2-4-9-21)15-17-10-12-19(13-11-17)22(24)25;1-28-21-10-6-5-7-19(21)16-23(29(26,27)20-8-3-2-4-9-20)15-17-11-13-18(14-12-17)22(24)25;1-28-20-13-9-18(10-14-20)16-23(29(26,27)21-5-3-2-4-6-21)15-17-7-11-19(12-8-17)22(24)25;22-20-9-5-4-6-18(20)15-23(28(26,27)19-7-2-1-3-8-19)14-16-10-12-17(13-11-16)21(24)25;23-19-10-6-17(7-11-19)15-22(14-16-4-2-1-3-5-16)28(26,27)20-12-8-18(9-13-20)21(24)25/h3*2-14H,15-16H2,1H3,(H,24,25);1-13H,14-15H2,(H,24,25);1-13,23H,14-15H2,(H,24,25)
InChIKeyBONRBTJCCNBVPM-UHFFFAOYSA-N
XLogP18.75
TPSA421.32 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002031.33
LogP ≤ 518.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Related Compounds

4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
CID 25207453
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
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
4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
CID 23857762
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 22711767
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
ethyl 2-[(3-methoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
CID 10691967
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)cc1.COc1cccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c1.COc1ccccc1CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1.O=C(O)c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccccc2)cc1.O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(O)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is BONRBTJCCNBVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H21NO5S.C21H18FNO4S.C21H19NO5S/c1-28-20-7-5-6-18(14-20)16-23(29(26,27)21-8-3-2-4-9-21)15-17-10-12-19(13-11-17)22(24)25;1-28-21-10-6-5-7-19(21)16-23(29(26,27)20-8-3-2-4-9-20)15-17-11-13-18(14-12-17)22(24)25;1-28-20-13-9-18(10-14-20)16-23(29(26,27)21-5-3-2-4-6-21)15-17-7-11-19(12-8-17)22(24)25;22-20-9-5-4-6-18(20)15-23(28(26,27)19-7-2-1-3-8-19)14-16-10-12-17(13-11-16)21(24)25;23-19-10-6-17(7-11-19)15-22(14-16-4-2-1-3-5-16)28(26,27)20-12-8-18(9-13-20)21(24)25/h3*2-14H,15-16H2,1H3,(H,24,25);1-13H,14-15H2,(H,24,25);1-13,23H,14-15H2,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 2031.33 g/mol, XLogP of 18.75, 38 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157413254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).