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

C29H33FN2O5S — CID 164621918

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(OC(C)C)cc43)c(F)c2)cc1
InChIInChI=1S/C29H33FN2O5S/c1-4-38(34,35)25-10-5-21(6-11-25)17-29(33)31-23-8-7-22(26(30)18-23)13-14-32-15-16-36-28-12-9-24(19-27(28)32)37-20(2)3/h5-12,18-20H,4,13-17H2,1-3H3,(H,31,33)
InChIKeyKFAFHRGNISHPFN-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.03
Rot. Bonds10

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

2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide (PubChem CID 164621918) has the molecular formula C29H33FN2O5S and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide
PubChem CID164621918
Molecular FormulaC29H33FN2O5S
Molecular Weight540.66 g/mol
Exact Mass540.21
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(OC(C)C)cc43)c(F)c2)cc1
InChIInChI=1S/C29H33FN2O5S/c1-4-38(34,35)25-10-5-21(6-11-25)17-29(33)31-23-8-7-22(26(30)18-23)13-14-32-15-16-36-28-12-9-24(19-27(28)32)37-20(2)3/h5-12,18-20H,4,13-17H2,1-3H3,(H,31,33)
InChIKeyKFAFHRGNISHPFN-UHFFFAOYSA-N
XLogP5.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide (CID 164621918) is 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-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-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(OC(C)C)cc43)c(F)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide?
The InChIKey is KFAFHRGNISHPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O5S/c1-4-38(34,35)25-10-5-21(6-11-25)17-29(33)31-23-8-7-22(26(30)18-23)13-14-32-15-16-36-28-12-9-24(19-27(28)32)37-20(2)3/h5-12,18-20H,4,13-17H2,1-3H3,(H,31,33).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide has a molecular weight of 540.66 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide is sourced from PubChem (CID 164621918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).