2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide

C28H32N2O5S — CID 164623437

IUPAC2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide
SMILESCC(C)Oc1ccc2c(c1)N(CCc1ccc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)cc1)CCO2
InChIInChI=1S/C28H32N2O5S/c1-20(2)35-24-10-13-27-26(19-24)30(16-17-34-27)15-14-21-4-8-23(9-5-21)29-28(31)18-22-6-11-25(12-7-22)36(3,32)33/h4-13,19-20H,14-18H2,1-3H3,(H,29,31)
InChIKeyRCKKARIYYYMDBY-UHFFFAOYSA-N
MW508.64 g/mol
LogP4.50
Rot. Bonds9

About 2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide

2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide (PubChem CID 164623437) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide
PubChem CID164623437
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC Name2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide
SMILESCC(C)Oc1ccc2c(c1)N(CCc1ccc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)cc1)CCO2
InChIInChI=1S/C28H32N2O5S/c1-20(2)35-24-10-13-27-26(19-24)30(16-17-34-27)15-14-21-4-8-23(9-5-21)29-28(31)18-22-6-11-25(12-7-22)36(3,32)33/h4-13,19-20H,14-18H2,1-3H3,(H,29,31)
InChIKeyRCKKARIYYYMDBY-UHFFFAOYSA-N
XLogP4.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide?
The IUPAC name of 2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide (CID 164623437) is 2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide is CC(C)Oc1ccc2c(c1)N(CCc1ccc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)cc1)CCO2.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide?
The InChIKey is RCKKARIYYYMDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-20(2)35-24-10-13-27-26(19-24)30(16-17-34-27)15-14-21-4-8-23(9-5-21)29-28(31)18-22-6-11-25(12-7-22)36(3,32)33/h4-13,19-20H,14-18H2,1-3H3,(H,29,31).
What are the key properties of 2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide?
2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide has a molecular weight of 508.64 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide is sourced from PubChem (CID 164623437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).