[(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

C32H38N2O5S — CID 121324432

IUPAC[(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O/N=C(\C(=O)C(C)(C)C)c2nc3ccc4ccccc4c3o2)c(C(C)C)c1
InChIInChI=1S/C32H38N2O5S/c1-18(2)22-16-24(19(3)4)29(25(17-22)20(5)6)40(36,37)39-34-27(30(35)32(7,8)9)31-33-26-15-14-21-12-10-11-13-23(21)28(26)38-31/h10-20H,1-9H3/b34-27+
InChIKeyUUGKPLIUAKZZTP-DNGXXSEMSA-N
MW562.73 g/mol
LogP8.08
Rot. Bonds8

About [(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

[(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 121324432) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is [(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID121324432
Molecular FormulaC32H38N2O5S
Molecular Weight562.73 g/mol
Exact Mass562.25
IUPAC Name[(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O/N=C(\C(=O)C(C)(C)C)c2nc3ccc4ccccc4c3o2)c(C(C)C)c1
InChIInChI=1S/C32H38N2O5S/c1-18(2)22-16-24(19(3)4)29(25(17-22)20(5)6)40(36,37)39-34-27(30(35)32(7,8)9)31-33-26-15-14-21-12-10-11-13-23(21)28(26)38-31/h10-20H,1-9H3/b34-27+
InChIKeyUUGKPLIUAKZZTP-DNGXXSEMSA-N
XLogP8.08
TPSA98.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

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Related Compounds

(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
CID 135515319
2-(1,3-Benzoxazol-2-YL)-4-methylphenyl 4-methylbenzene-1-sulfonate
CID 8081222
[2-Methyl-6-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 45975624
[(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 121324454
[(1-Benzo[e][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate
CID 123539319
1-(1,3-Benzoxazol-2-yl)-4-(2-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one
CID 148995314
1-(1,3-Benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one
CID 157151657
4-(4-Fluorophenyl)-1-(7-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one
CID 157208264
4-(4-Fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one
CID 159728289
1-(1,3-Benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one
CID 160276004
1-(5,7-Dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one
CID 160695955
1-(1,3-Benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one
CID 161232513

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 121324432) is [(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)O/N=C(\C(=O)C(C)(C)C)c2nc3ccc4ccccc4c3o2)c(C(C)C)c1.
What is the InChIKey of [(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is UUGKPLIUAKZZTP-DNGXXSEMSA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-18(2)22-16-24(19(3)4)29(25(17-22)20(5)6)40(36,37)39-34-27(30(35)32(7,8)9)31-33-26-15-14-21-12-10-11-13-23(21)28(26)38-31/h10-20H,1-9H3/b34-27+.
What are the key properties of [(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 562.73 g/mol, XLogP of 8.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-benzo[g][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 121324432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).