2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide

C23H20F2N2O5S — CID 77406841

IUPAC2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide
SMILESCc1cccc(F)c1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CO)O2
InChIInChI=1S/C23H20F2N2O5S/c1-14-3-2-4-19(25)22(14)23(29)26-16-7-10-21-20(11-16)27(12-17(13-28)32-21)33(30,31)18-8-5-15(24)6-9-18/h2-11,17,28H,12-13H2,1H3,(H,26,29)
InChIKeyHHHOHMHAQSRRCF-UHFFFAOYSA-N
MW474.49 g/mol
LogP3.47
Rot. Bonds5

About 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide

2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide (PubChem CID 77406841) has the molecular formula C23H20F2N2O5S and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide
PubChem CID77406841
Molecular FormulaC23H20F2N2O5S
Molecular Weight474.49 g/mol
Exact Mass474.11
IUPAC Name2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide
SMILESCc1cccc(F)c1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CO)O2
InChIInChI=1S/C23H20F2N2O5S/c1-14-3-2-4-19(25)22(14)23(29)26-16-7-10-21-20(11-16)27(12-17(13-28)32-21)33(30,31)18-8-5-15(24)6-9-18/h2-11,17,28H,12-13H2,1H3,(H,26,29)
InChIKeyHHHOHMHAQSRRCF-UHFFFAOYSA-N
XLogP3.47
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide
CID 69282993
2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide
CID 77406842
[(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 86713536
N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide
CID 69283018
2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 69282396
[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614908
2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 123609574
[2-(benzenesulfonamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616133
1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 157188951
[2-[[(4-ethylsulfonylbenzoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615892
[2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615879
[2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118164877

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide?
The IUPAC name of 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide (CID 77406841) is 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide.
What is the SMILES notation for 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide?
The canonical SMILES for 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide is Cc1cccc(F)c1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CO)O2.
What is the InChIKey of 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide?
The InChIKey is HHHOHMHAQSRRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O5S/c1-14-3-2-4-19(25)22(14)23(29)26-16-7-10-21-20(11-16)27(12-17(13-28)32-21)33(30,31)18-8-5-15(24)6-9-18/h2-11,17,28H,12-13H2,1H3,(H,26,29).
What are the key properties of 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide?
2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide has a molecular weight of 474.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide is sourced from PubChem (CID 77406841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).