[(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate

C26H31FN2O5S — CID 146453853

IUPAC[(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(N)/C(=C/F)COc2ccc3nc(C4CCC(C)(C)CC4)oc3c2)cc1
InChIInChI=1S/C26H31FN2O5S/c1-17-4-7-21(8-5-17)35(30,31)34-24(28)19(15-27)16-32-20-6-9-22-23(14-20)33-25(29-22)18-10-12-26(2,3)13-11-18/h4-9,14-15,18,24H,10-13,16,28H2,1-3H3/b19-15+
InChIKeyBSNRLPXMNZUMHX-XDJHFCHBSA-N
MW502.61 g/mol
LogP5.74
Rot. Bonds8

About [(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate

[(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate (PubChem CID 146453853) has the molecular formula C26H31FN2O5S and a molecular weight of 502.61 g/mol. Its IUPAC name is [(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
PubChem CID146453853
Molecular FormulaC26H31FN2O5S
Molecular Weight502.61 g/mol
Exact Mass502.19
IUPAC Name[(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(N)/C(=C/F)COc2ccc3nc(C4CCC(C)(C)CC4)oc3c2)cc1
InChIInChI=1S/C26H31FN2O5S/c1-17-4-7-21(8-5-17)35(30,31)34-24(28)19(15-27)16-32-20-6-9-22-23(14-20)33-25(29-22)18-10-12-26(2,3)13-11-18/h4-9,14-15,18,24H,10-13,16,28H2,1-3H3/b19-15+
InChIKeyBSNRLPXMNZUMHX-XDJHFCHBSA-N
XLogP5.74
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate (CID 146453853) is [(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(N)/C(=C/F)COc2ccc3nc(C4CCC(C)(C)CC4)oc3c2)cc1.
What is the InChIKey of [(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The InChIKey is BSNRLPXMNZUMHX-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H31FN2O5S/c1-17-4-7-21(8-5-17)35(30,31)34-24(28)19(15-27)16-32-20-6-9-22-23(14-20)33-25(29-22)18-10-12-26(2,3)13-11-18/h4-9,14-15,18,24H,10-13,16,28H2,1-3H3/b19-15+.
What are the key properties of [(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
[(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate has a molecular weight of 502.61 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-amino-2-[[2-(4,4-dimethylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146453853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).