propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride

C76H82ClN11O14S2 — CID 160695835

IUPACpropan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride
SMILESCC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1.CC(C)OC(=O)COc1cccc(CN)c1.CC(C)OC(=O)COc1cccc(CNCc2ccc(-n3cccn3)cc2)c1.O=Cc1ccc(-n2cccn2)cc1.O=S(=O)(Cl)c1cccnc1
InChIInChI=1S/C27H28N4O5S.C22H25N3O3.C12H17NO3.C10H8N2O.C5H4ClNO2S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31;1-17(2)28-22(26)16-27-21-6-3-5-19(13-21)15-23-14-18-7-9-20(10-8-18)25-12-4-11-24-25;1-9(2)16-12(14)8-15-11-5-3-4-10(6-11)7-13;13-8-9-2-4-10(5-3-9)12-7-1-6-11-12;6-10(8,9)5-2-1-3-7-4-5/h3-17,21H,18-20H2,1-2H3;3-13,17,23H,14-16H2,1-2H3;3-6,9H,7-8,13H2,1-2H3;1-8H;1-4H
InChIKeyRPZGWFSEDATIIJ-UHFFFAOYSA-N
MW1473.14 g/mol
LogP11.65
Rot. Bonds28

About propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride

propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride (PubChem CID 160695835) has the molecular formula C76H82ClN11O14S2 and a molecular weight of 1473.14 g/mol. Its IUPAC name is propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride
PubChem CID160695835
Molecular FormulaC76H82ClN11O14S2
Molecular Weight1473.14 g/mol
Exact Mass1471.52
IUPAC Namepropan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride
SMILESCC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1.CC(C)OC(=O)COc1cccc(CN)c1.CC(C)OC(=O)COc1cccc(CNCc2ccc(-n3cccn3)cc2)c1.O=Cc1ccc(-n2cccn2)cc1.O=S(=O)(Cl)c1cccnc1
InChIInChI=1S/C27H28N4O5S.C22H25N3O3.C12H17NO3.C10H8N2O.C5H4ClNO2S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31;1-17(2)28-22(26)16-27-21-6-3-5-19(13-21)15-23-14-18-7-9-20(10-8-18)25-12-4-11-24-25;1-9(2)16-12(14)8-15-11-5-3-4-10(6-11)7-13;13-8-9-2-4-10(5-3-9)12-7-1-6-11-12;6-10(8,9)5-2-1-3-7-4-5/h3-17,21H,18-20H2,1-2H3;3-13,17,23H,14-16H2,1-2H3;3-6,9H,7-8,13H2,1-2H3;1-8H;1-4H
InChIKeyRPZGWFSEDATIIJ-UHFFFAOYSA-N
XLogP11.65
TPSA312.47 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.14
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride?
The IUPAC name of propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride (CID 160695835) is propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride.
What is the SMILES notation for propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride?
The canonical SMILES for propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride is CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1.CC(C)OC(=O)COc1cccc(CN)c1.CC(C)OC(=O)COc1cccc(CNCc2ccc(-n3cccn3)cc2)c1.O=Cc1ccc(-n2cccn2)cc1.O=S(=O)(Cl)c1cccnc1.
What is the InChIKey of propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride?
The InChIKey is RPZGWFSEDATIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S.C22H25N3O3.C12H17NO3.C10H8N2O.C5H4ClNO2S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31;1-17(2)28-22(26)16-27-21-6-3-5-19(13-21)15-23-14-18-7-9-20(10-8-18)25-12-4-11-24-25;1-9(2)16-12(14)8-15-11-5-3-4-10(6-11)7-13;13-8-9-2-4-10(5-3-9)12-7-1-6-11-12;6-10(8,9)5-2-1-3-7-4-5/h3-17,21H,18-20H2,1-2H3;3-13,17,23H,14-16H2,1-2H3;3-6,9H,7-8,13H2,1-2H3;1-8H;1-4H.
What are the key properties of propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride?
propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride has a molecular weight of 1473.14 g/mol, XLogP of 11.65, 28 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(aminomethyl)phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate;propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate;4-pyrazol-1-ylbenzaldehyde;pyridine-3-sulfonyl chloride is sourced from PubChem (CID 160695835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).