2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide

C106H90FN13O16S4 — CID 157373895

IUPAC2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide
SMILESNCc1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.[H]/N=C(\N)c1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1.[H]/N=C(\N)c1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.[H]/N=C(\N)c1cccc(Oc2ccccc2CC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C27H22FN3O4S.C27H23N3O4S.C26H22N4O4S.C26H23N3O4S/c1-36(33,34)25-12-5-3-9-20(25)17-13-14-23(22(28)16-17)31-27(32)21-10-2-4-11-24(21)35-19-8-6-7-18(15-19)26(29)30;28-27(29)21-7-5-8-22(16-21)34-25-10-3-1-6-20(25)17-24(31)19-14-12-18(13-15-19)23-9-2-4-11-26(23)35(30,32)33;27-25(28)18-6-5-7-20(16-18)34-23-10-3-1-9-22(23)26(31)30-19-14-12-17(13-15-19)21-8-2-4-11-24(21)35(29,32)33;27-17-18-6-5-7-21(16-18)33-24-10-3-1-9-23(24)26(30)29-20-14-12-19(13-15-20)22-8-2-4-11-25(22)34(28,31)32/h2-16H,1H3,(H3,29,30)(H,31,32);1-16H,17H2,(H3,28,29)(H2,30,32,33);1-16H,(H3,27,28)(H,30,31)(H2,29,32,33);1-16H,17,27H2,(H,29,30)(H2,28,31,32)
InChIKeyBKBZOXGBRPUGHX-UHFFFAOYSA-N
MW1949.23 g/mol
LogP18.56
Rot. Bonds29

About 2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide

2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide (PubChem CID 157373895) has the molecular formula C106H90FN13O16S4 and a molecular weight of 1949.23 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide
PubChem CID157373895
Molecular FormulaC106H90FN13O16S4
Molecular Weight1949.23 g/mol
Exact Mass1947.55
IUPAC Name2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide
SMILESNCc1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.[H]/N=C(\N)c1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1.[H]/N=C(\N)c1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.[H]/N=C(\N)c1cccc(Oc2ccccc2CC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C27H22FN3O4S.C27H23N3O4S.C26H22N4O4S.C26H23N3O4S/c1-36(33,34)25-12-5-3-9-20(25)17-13-14-23(22(28)16-17)31-27(32)21-10-2-4-11-24(21)35-19-8-6-7-18(15-19)26(29)30;28-27(29)21-7-5-8-22(16-21)34-25-10-3-1-6-20(25)17-24(31)19-14-12-18(13-15-19)23-9-2-4-11-26(23)35(30,32)33;27-25(28)18-6-5-7-20(16-18)34-23-10-3-1-9-22(23)26(31)30-19-14-12-17(13-15-19)21-8-2-4-11-24(21)35(29,32)33;27-17-18-6-5-7-21(16-18)33-24-10-3-1-9-23(24)26(30)29-20-14-12-19(13-15-20)22-8-2-4-11-25(22)34(28,31)32/h2-16H,1H3,(H3,29,30)(H,31,32);1-16H,17H2,(H3,28,29)(H2,30,32,33);1-16H,(H3,27,28)(H,30,31)(H2,29,32,33);1-16H,17,27H2,(H,29,30)(H2,28,31,32)
InChIKeyBKBZOXGBRPUGHX-UHFFFAOYSA-N
XLogP18.56
TPSA531.54 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001949.23
LogP ≤ 518.56
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide?
The IUPAC name of 2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide (CID 157373895) is 2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide?
The canonical SMILES for 2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide is NCc1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.[H]/N=C(\N)c1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1.[H]/N=C(\N)c1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.[H]/N=C(\N)c1cccc(Oc2ccccc2CC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide?
The InChIKey is BKBZOXGBRPUGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4S.C27H23N3O4S.C26H22N4O4S.C26H23N3O4S/c1-36(33,34)25-12-5-3-9-20(25)17-13-14-23(22(28)16-17)31-27(32)21-10-2-4-11-24(21)35-19-8-6-7-18(15-19)26(29)30;28-27(29)21-7-5-8-22(16-21)34-25-10-3-1-6-20(25)17-24(31)19-14-12-18(13-15-19)23-9-2-4-11-26(23)35(30,32)33;27-25(28)18-6-5-7-20(16-18)34-23-10-3-1-9-22(23)26(31)30-19-14-12-17(13-15-19)21-8-2-4-11-24(21)35(29,32)33;27-17-18-6-5-7-21(16-18)33-24-10-3-1-9-23(24)26(30)29-20-14-12-19(13-15-20)22-8-2-4-11-25(22)34(28,31)32/h2-16H,1H3,(H3,29,30)(H,31,32);1-16H,17H2,(H3,28,29)(H2,30,32,33);1-16H,(H3,27,28)(H,30,31)(H2,29,32,33);1-16H,17,27H2,(H,29,30)(H2,28,31,32).
What are the key properties of 2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide?
2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide has a molecular weight of 1949.23 g/mol, XLogP of 18.56, 29 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide is sourced from PubChem (CID 157373895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).