N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H23FN2O4S — CID 46975962

IUPACN-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(CNC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1F
InChIInChI=1S/C20H23FN2O4S/c1-20(2,14-8-4-5-9-15(14)21)13-22-19(24)18-12-23(28(3,25)26)16-10-6-7-11-17(16)27-18/h4-11,18H,12-13H2,1-3H3,(H,22,24)
InChIKeyYZPDIKSXVPZIKH-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.45
Rot. Bonds5

About N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 46975962) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID46975962
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC NameN-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(CNC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1F
InChIInChI=1S/C20H23FN2O4S/c1-20(2,14-8-4-5-9-15(14)21)13-22-19(24)18-12-23(28(3,25)26)16-10-6-7-11-17(16)27-18/h4-11,18H,12-13H2,1-3H3,(H,22,24)
InChIKeyYZPDIKSXVPZIKH-UHFFFAOYSA-N
XLogP2.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
(2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491544
(2R)-N-(2,6-difluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94011881
(2R)-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683675
(2R)-N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023947
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
(2R)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065090
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
(2R)-N-(furan-2-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30394029
(2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100507831
(2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064078

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 46975962) is N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(CNC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1F.
What is the InChIKey of N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YZPDIKSXVPZIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-20(2,14-8-4-5-9-15(14)21)13-22-19(24)18-12-23(28(3,25)26)16-10-6-7-11-17(16)27-18/h4-11,18H,12-13H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 406.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46975962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).