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

C30H36N2O4S — CID 164610517

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(CC(C)C)cc43)cc2)cc1
InChIInChI=1S/C30H36N2O4S/c1-4-37(34,35)27-12-7-24(8-13-27)21-30(33)31-26-10-5-23(6-11-26)15-16-32-17-18-36-29-14-9-25(19-22(2)3)20-28(29)32/h5-14,20,22H,4,15-19,21H2,1-3H3,(H,31,33)
InChIKeyHQVWWTCBNBTFKW-UHFFFAOYSA-N
MW520.70 g/mol
LogP5.30
Rot. Bonds10

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

2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide (PubChem CID 164610517) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide
PubChem CID164610517
Molecular FormulaC30H36N2O4S
Molecular Weight520.70 g/mol
Exact Mass520.24
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(CC(C)C)cc43)cc2)cc1
InChIInChI=1S/C30H36N2O4S/c1-4-37(34,35)27-12-7-24(8-13-27)21-30(33)31-26-10-5-23(6-11-26)15-16-32-17-18-36-29-14-9-25(19-22(2)3)20-28(29)32/h5-14,20,22H,4,15-19,21H2,1-3H3,(H,31,33)
InChIKeyHQVWWTCBNBTFKW-UHFFFAOYSA-N
XLogP5.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide (CID 164610517) is 2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(CC(C)C)cc43)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is HQVWWTCBNBTFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-4-37(34,35)27-12-7-24(8-13-27)21-30(33)31-26-10-5-23(6-11-26)15-16-32-17-18-36-29-14-9-25(19-22(2)3)20-28(29)32/h5-14,20,22H,4,15-19,21H2,1-3H3,(H,31,33).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 520.70 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 164610517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).