ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate

C20H22FN3O5S — CID 175139023

IUPACethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1Nc1nc2ccc(OC/C(=C/F)CN)cc2o1
InChIInChI=1S/C20H22FN3O5S/c1-3-28-30(25,26)19-7-4-13(2)8-17(19)24-20-23-16-6-5-15(9-18(16)29-20)27-12-14(10-21)11-22/h4-10H,3,11-12,22H2,1-2H3,(H,23,24)/b14-10+
InChIKeyIMFPKQMEQLVWDD-GXDHUFHOSA-N
MW435.48 g/mol
LogP3.80
Rot. Bonds9

About ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate

ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate (PubChem CID 175139023) has the molecular formula C20H22FN3O5S and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate
PubChem CID175139023
Molecular FormulaC20H22FN3O5S
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Nameethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1Nc1nc2ccc(OC/C(=C/F)CN)cc2o1
InChIInChI=1S/C20H22FN3O5S/c1-3-28-30(25,26)19-7-4-13(2)8-17(19)24-20-23-16-6-5-15(9-18(16)29-20)27-12-14(10-21)11-22/h4-10H,3,11-12,22H2,1-2H3,(H,23,24)/b14-10+
InChIKeyIMFPKQMEQLVWDD-GXDHUFHOSA-N
XLogP3.80
TPSA116.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine
CID 175141774
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
CID 146453911
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
CID 146454076
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine
CID 146454125
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
CID 146454073
(E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid
CID 163803317
1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid
CID 146453995
5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one
CID 170909441
(E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid
CID 163535042
3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid
CID 175357662
6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine
CID 163444150
(E)-2-[(2-cyclopentyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
CID 162496698

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate?
The IUPAC name of ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate (CID 175139023) is ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate?
The canonical SMILES for ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1Nc1nc2ccc(OC/C(=C/F)CN)cc2o1.
What is the InChIKey of ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate?
The InChIKey is IMFPKQMEQLVWDD-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H22FN3O5S/c1-3-28-30(25,26)19-7-4-13(2)8-17(19)24-20-23-16-6-5-15(9-18(16)29-20)27-12-14(10-21)11-22/h4-10H,3,11-12,22H2,1-2H3,(H,23,24)/b14-10+.
What are the key properties of ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate?
ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate has a molecular weight of 435.48 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate is sourced from PubChem (CID 175139023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).