N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide

C24H21F3N2O5S — CID 69282993

IUPACN-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide
SMILESCCOCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)c3c(F)cccc3F)ccc2O1
InChIInChI=1S/C24H21F3N2O5S/c1-2-33-14-17-13-29(35(31,32)18-9-6-15(25)7-10-18)21-12-16(8-11-22(21)34-17)28-24(30)23-19(26)4-3-5-20(23)27/h3-12,17H,2,13-14H2,1H3,(H,28,30)
InChIKeyNSBNGNWCXNHHFO-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.35
Rot. Bonds7

About N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide

N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide (PubChem CID 69282993) has the molecular formula C24H21F3N2O5S and a molecular weight of 506.50 g/mol. Its IUPAC name is N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide
PubChem CID69282993
Molecular FormulaC24H21F3N2O5S
Molecular Weight506.50 g/mol
Exact Mass506.11
IUPAC NameN-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide
SMILESCCOCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)c3c(F)cccc3F)ccc2O1
InChIInChI=1S/C24H21F3N2O5S/c1-2-33-14-17-13-29(35(31,32)18-9-6-15(25)7-10-18)21-12-16(8-11-22(21)34-17)28-24(30)23-19(26)4-3-5-20(23)27/h3-12,17H,2,13-14H2,1H3,(H,28,30)
InChIKeyNSBNGNWCXNHHFO-UHFFFAOYSA-N
XLogP4.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 86713536
2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide
CID 77406841
2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 69282410
2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide
CID 77406842
tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187332
[2-[[(4-ethylsulfonylbenzoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615892
[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614908
[2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615956
N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide
CID 69283018
[2-(benzenesulfonamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616133
[(2S)-2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616245
[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

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide (CID 69282993) is N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide is CCOCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)c3c(F)cccc3F)ccc2O1.
What is the InChIKey of N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide?
The InChIKey is NSBNGNWCXNHHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5S/c1-2-33-14-17-13-29(35(31,32)18-9-6-15(25)7-10-18)21-12-16(8-11-22(21)34-17)28-24(30)23-19(26)4-3-5-20(23)27/h3-12,17H,2,13-14H2,1H3,(H,28,30).
What are the key properties of N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide?
N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide has a molecular weight of 506.50 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 69282993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).