[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C20H17F3N4O5S — CID 118163469

IUPAC[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(Cc1ncc[nH]1)O2
InChIInChI=1S/C20H17F3N4O5S/c21-20(22,23)12-2-1-3-15(8-12)33(30,31)27-11-14(10-18-24-6-7-25-18)32-17-5-4-13(9-16(17)27)26-19(28)29/h1-9,14,26H,10-11H2,(H,24,25)(H,28,29)
InChIKeyOYVBODPOOINLTM-UHFFFAOYSA-N
MW482.44 g/mol
LogP3.72
Rot. Bonds5

About [2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 118163469) has the molecular formula C20H17F3N4O5S and a molecular weight of 482.44 g/mol. Its IUPAC name is [2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID118163469
Molecular FormulaC20H17F3N4O5S
Molecular Weight482.44 g/mol
Exact Mass482.09
IUPAC Name[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(Cc1ncc[nH]1)O2
InChIInChI=1S/C20H17F3N4O5S/c21-20(22,23)12-2-1-3-15(8-12)33(30,31)27-11-14(10-18-24-6-7-25-18)32-17-5-4-13(9-16(17)27)26-19(28)29/h1-9,14,26H,10-11H2,(H,24,25)(H,28,29)
InChIKeyOYVBODPOOINLTM-UHFFFAOYSA-N
XLogP3.72
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-1,1,1-trifluoro-2-methylpropan-2-yl (4-((4-fluorophenyl)sulfonyl)-2-((1-methyl-1H-imidazole-4-sulfonamido)methyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118180815
(S)-4-(((4-((4-fluorophenyl)sulfonyl)-6-((((1,1,1-trifluoro-2-methylpropan-2-yl)oxy)carbonyl)amino)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)carbamoyl)-1H-imidazole
CID 118180963
(S)-1,1,1-trifluoro-2-methylpropan-2-yl (4-((4-fluorophenyl)sulfonyl)-2-((2-methyl-1H-imidazole-4-carboxamido)methyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118180985
(S)-2-(((4-((4-fluorophenyl)sulfonyl)-6-((((1,1,1-trifluoro-2-methylpropan-2-yl)oxy)carbonyl)amino)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)carbamoyl)-1H-imidazole
CID 118181035
(R)-tert-butyl (2-(((4,5-dimethyl-1H-imidazol-2-yl)thio)methyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118187201
tert-butyl (2-((1-methyl-1H-imidazol-2-yl)methyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118187259
tert-butyl (2-((1H-imidazol-2-yl)methyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118187274
(R)-tert-butyl (2-(((4,5-dimethyl-1H-imidazol-2-yl)sulfonyl)methyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118187386
(S)-1,1,1-trifluoro-2-methylpropan-2-yl (2-((1H-imidazole-2-carboxamido)methyl)-4-((3-chloro-4-fluorophenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 122627533
6-[[1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 119043989
(3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 59261150
1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide
CID 59261173

Frequently Asked Questions

What is the IUPAC name of [2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 118163469) is [2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(Cc1ncc[nH]1)O2.
What is the InChIKey of [2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is OYVBODPOOINLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O5S/c21-20(22,23)12-2-1-3-15(8-12)33(30,31)27-11-14(10-18-24-6-7-25-18)32-17-5-4-13(9-16(17)27)26-19(28)29/h1-9,14,26H,10-11H2,(H,24,25)(H,28,29).
What are the key properties of [2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 482.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 118163469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).