N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine

C28H24N2O4S — CID 18890540

IUPACN-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine
SMILESCCOc1ccc(S(=O)(=O)c2nc(-c3cccc4ccccc34)oc2NCc2ccccc2)cc1
InChIInChI=1S/C28H24N2O4S/c1-2-33-22-15-17-23(18-16-22)35(31,32)28-27(29-19-20-9-4-3-5-10-20)34-26(30-28)25-14-8-12-21-11-6-7-13-24(21)25/h3-18,29H,2,19H2,1H3
InChIKeyVOPPMIDNDWHWKT-UHFFFAOYSA-N
MW484.58 g/mol
LogP6.34
Rot. Bonds8

About N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine

N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine (PubChem CID 18890540) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine.

Molecular Properties

Compound NameN-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine
PubChem CID18890540
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC NameN-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine
SMILESCCOc1ccc(S(=O)(=O)c2nc(-c3cccc4ccccc34)oc2NCc2ccccc2)cc1
InChIInChI=1S/C28H24N2O4S/c1-2-33-22-15-17-23(18-16-22)35(31,32)28-27(29-19-20-9-4-3-5-10-20)34-26(30-28)25-14-8-12-21-11-6-7-13-24(21)25/h3-18,29H,2,19H2,1H3
InChIKeyVOPPMIDNDWHWKT-UHFFFAOYSA-N
XLogP6.34
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine?
The IUPAC name of N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine (CID 18890540) is N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine.
What is the SMILES notation for N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine?
The canonical SMILES for N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine is CCOc1ccc(S(=O)(=O)c2nc(-c3cccc4ccccc34)oc2NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine?
The InChIKey is VOPPMIDNDWHWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-2-33-22-15-17-23(18-16-22)35(31,32)28-27(29-19-20-9-4-3-5-10-20)34-26(30-28)25-14-8-12-21-11-6-7-13-24(21)25/h3-18,29H,2,19H2,1H3.
What are the key properties of N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine?
N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine has a molecular weight of 484.58 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine is sourced from PubChem (CID 18890540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).