(4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline

C24H28N2O2S — CID 134846614

IUPAC(4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline
SMILESCC1=C[C@H]2[C@@H](CC1)C(C)(C)N=C(c1ccccc1)N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28N2O2S/c1-17-10-13-20(14-11-17)29(27,28)26-22-16-18(2)12-15-21(22)24(3,4)25-23(26)19-8-6-5-7-9-19/h5-11,13-14,16,21-22H,12,15H2,1-4H3/t21-,22+/m1/s1
InChIKeyWALIGEIGNVFQAF-YADHBBJMSA-N
MW408.57 g/mol
LogP4.95
Rot. Bonds3

About (4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline

(4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline (PubChem CID 134846614) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is (4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline.

Molecular Properties

Compound Name(4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline
PubChem CID134846614
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name(4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline
SMILESCC1=C[C@H]2[C@@H](CC1)C(C)(C)N=C(c1ccccc1)N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28N2O2S/c1-17-10-13-20(14-11-17)29(27,28)26-22-16-18(2)12-15-21(22)24(3,4)25-23(26)19-8-6-5-7-9-19/h5-11,13-14,16,21-22H,12,15H2,1-4H3/t21-,22+/m1/s1
InChIKeyWALIGEIGNVFQAF-YADHBBJMSA-N
XLogP4.95
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline?
The IUPAC name of (4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline (CID 134846614) is (4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline.
What is the SMILES notation for (4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline?
The canonical SMILES for (4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline is CC1=C[C@H]2[C@@H](CC1)C(C)(C)N=C(c1ccccc1)N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline?
The InChIKey is WALIGEIGNVFQAF-YADHBBJMSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-17-10-13-20(14-11-17)29(27,28)26-22-16-18(2)12-15-21(22)24(3,4)25-23(26)19-8-6-5-7-9-19/h5-11,13-14,16,21-22H,12,15H2,1-4H3/t21-,22+/m1/s1.
What are the key properties of (4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline?
(4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline has a molecular weight of 408.57 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4,4,7-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,8a-tetrahydroquinazoline is sourced from PubChem (CID 134846614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).