5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine

C16H16N2O4S — CID 2401499

IUPAC5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine
SMILESCCS(=O)(=O)c1ccc2oc(Nc3cccc(OC)c3)nc2c1
InChIInChI=1S/C16H16N2O4S/c1-3-23(19,20)13-7-8-15-14(10-13)18-16(22-15)17-11-5-4-6-12(9-11)21-2/h4-10H,3H2,1-2H3,(H,17,18)
InChIKeyXIXZTNZBQZJIHI-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.37
Rot. Bonds5

About 5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine

5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine (PubChem CID 2401499) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine
PubChem CID2401499
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine
SMILESCCS(=O)(=O)c1ccc2oc(Nc3cccc(OC)c3)nc2c1
InChIInChI=1S/C16H16N2O4S/c1-3-23(19,20)13-7-8-15-14(10-13)18-16(22-15)17-11-5-4-6-12(9-11)21-2/h4-10H,3H2,1-2H3,(H,17,18)
InChIKeyXIXZTNZBQZJIHI-UHFFFAOYSA-N
XLogP3.37
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine (CID 2401499) is 5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine is CCS(=O)(=O)c1ccc2oc(Nc3cccc(OC)c3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine?
The InChIKey is XIXZTNZBQZJIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-3-23(19,20)13-7-8-15-14(10-13)18-16(22-15)17-11-5-4-6-12(9-11)21-2/h4-10H,3H2,1-2H3,(H,17,18).
What are the key properties of 5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine?
5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine has a molecular weight of 332.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 2401499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).