2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine

C29H23FN2O3S — CID 18889824

IUPAC2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine
SMILESO=S(=O)(c1ccc(F)cc1)c1nc(C(c2ccccc2)c2ccccc2)oc1NCc1ccccc1
InChIInChI=1S/C29H23FN2O3S/c30-24-16-18-25(19-17-24)36(33,34)29-28(31-20-21-10-4-1-5-11-21)35-27(32-29)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,26,31H,20H2
InChIKeyKRRUOVJCKLGYGY-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.44
Rot. Bonds8

About 2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine

2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine (PubChem CID 18889824) has the molecular formula C29H23FN2O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine.

Molecular Properties

Compound Name2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine
PubChem CID18889824
Molecular FormulaC29H23FN2O3S
Molecular Weight498.58 g/mol
Exact Mass498.14
IUPAC Name2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine
SMILESO=S(=O)(c1ccc(F)cc1)c1nc(C(c2ccccc2)c2ccccc2)oc1NCc1ccccc1
InChIInChI=1S/C29H23FN2O3S/c30-24-16-18-25(19-17-24)36(33,34)29-28(31-20-21-10-4-1-5-11-21)35-27(32-29)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,26,31H,20H2
InChIKeyKRRUOVJCKLGYGY-UHFFFAOYSA-N
XLogP6.44
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine?
The IUPAC name of 2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine (CID 18889824) is 2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine.
What is the SMILES notation for 2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine?
The canonical SMILES for 2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine is O=S(=O)(c1ccc(F)cc1)c1nc(C(c2ccccc2)c2ccccc2)oc1NCc1ccccc1.
What is the InChIKey of 2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine?
The InChIKey is KRRUOVJCKLGYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O3S/c30-24-16-18-25(19-17-24)36(33,34)29-28(31-20-21-10-4-1-5-11-21)35-27(32-29)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,26,31H,20H2.
What are the key properties of 2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine?
2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine has a molecular weight of 498.58 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-benzyl-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine is sourced from PubChem (CID 18889824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).