2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide

C24H19F5N2O4S — CID 69282042

IUPAC2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
SMILESCC1(C)CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)c3c(F)cccc3C(F)(F)F)ccc2O1
InChIInChI=1S/C24H19F5N2O4S/c1-23(2)13-31(36(33,34)16-9-6-14(25)7-10-16)19-12-15(8-11-20(19)35-23)30-22(32)21-17(24(27,28)29)4-3-5-18(21)26/h3-12H,13H2,1-2H3,(H,30,32)
InChIKeyDQSPTCICAHOVDV-UHFFFAOYSA-N
MW526.48 g/mol
LogP5.60
Rot. Bonds4

About 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide

2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide (PubChem CID 69282042) has the molecular formula C24H19F5N2O4S and a molecular weight of 526.48 g/mol. Its IUPAC name is 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
PubChem CID69282042
Molecular FormulaC24H19F5N2O4S
Molecular Weight526.48 g/mol
Exact Mass526.10
IUPAC Name2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
SMILESCC1(C)CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)c3c(F)cccc3C(F)(F)F)ccc2O1
InChIInChI=1S/C24H19F5N2O4S/c1-23(2)13-31(36(33,34)16-9-6-14(25)7-10-16)19-12-15(8-11-20(19)35-23)30-22(32)21-17(24(27,28)29)4-3-5-18(21)26/h3-12H,13H2,1-2H3,(H,30,32)
InChIKeyDQSPTCICAHOVDV-UHFFFAOYSA-N
XLogP5.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide
CID 77406841
N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide
CID 69282993
2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 90085874
2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 123609574
2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 69282396
2,6-difluoro-N-[1-(4-fluorophenyl)sulfonyl-2,3-dihydroindol-5-yl]benzamide
CID 122190171
[(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 86713536
2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide
CID 90088438
2,6-dichloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282851
4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 141486309
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
CID 18565104
[2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614689

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide (CID 69282042) is 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide is CC1(C)CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)c3c(F)cccc3C(F)(F)F)ccc2O1.
What is the InChIKey of 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide?
The InChIKey is DQSPTCICAHOVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N2O4S/c1-23(2)13-31(36(33,34)16-9-6-14(25)7-10-16)19-12-15(8-11-20(19)35-23)30-22(32)21-17(24(27,28)29)4-3-5-18(21)26/h3-12H,13H2,1-2H3,(H,30,32).
What are the key properties of 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide?
2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide has a molecular weight of 526.48 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 69282042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).