3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid

C24H28FN3O6S — CID 175357662

IUPAC3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1C1(O)CCC(Nc2nc3ccc(OCC(=CF)CN)cc3o2)CC1
InChIInChI=1S/C24H28FN3O6S/c1-15-2-4-19(35(30,31)32)11-20(15)24(29)8-6-17(7-9-24)27-23-28-21-5-3-18(10-22(21)34-23)33-14-16(12-25)13-26/h2-5,10-12,17,29H,6-9,13-14,26H2,1H3,(H,27,28)(H,30,31,32)
InChIKeyIIAUDWRRZVPLCE-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.82
Rot. Bonds8

About 3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid

3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid (PubChem CID 175357662) has the molecular formula C24H28FN3O6S and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid
PubChem CID175357662
Molecular FormulaC24H28FN3O6S
Molecular Weight505.57 g/mol
Exact Mass505.17
IUPAC Name3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1C1(O)CCC(Nc2nc3ccc(OCC(=CF)CN)cc3o2)CC1
InChIInChI=1S/C24H28FN3O6S/c1-15-2-4-19(35(30,31)32)11-20(15)24(29)8-6-17(7-9-24)27-23-28-21-5-3-18(10-22(21)34-23)33-14-16(12-25)13-26/h2-5,10-12,17,29H,6-9,13-14,26H2,1H3,(H,27,28)(H,30,31,32)
InChIKeyIIAUDWRRZVPLCE-UHFFFAOYSA-N
XLogP3.82
TPSA147.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid (CID 175357662) is 3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1C1(O)CCC(Nc2nc3ccc(OCC(=CF)CN)cc3o2)CC1.
What is the InChIKey of 3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid?
The InChIKey is IIAUDWRRZVPLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O6S/c1-15-2-4-19(35(30,31)32)11-20(15)24(29)8-6-17(7-9-24)27-23-28-21-5-3-18(10-22(21)34-23)33-14-16(12-25)13-26/h2-5,10-12,17,29H,6-9,13-14,26H2,1H3,(H,27,28)(H,30,31,32).
What are the key properties of 3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid?
3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid has a molecular weight of 505.57 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 175357662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).