[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C18H21F2N5O7S — CID 122616215

IUPAC[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCCOc1nn(C(F)F)cc1S(=O)(=O)N1CC(CNC(C)=O)Oc2ccc(NC(=O)O)cc21
InChIInChI=1S/C18H21F2N5O7S/c1-3-31-16-15(9-24(23-16)17(19)20)33(29,30)25-8-12(7-21-10(2)26)32-14-5-4-11(6-13(14)25)22-18(27)28/h4-6,9,12,17,22H,3,7-8H2,1-2H3,(H,21,26)(H,27,28)
InChIKeyJJEQKDSUWJQMIM-UHFFFAOYSA-N
MW489.46 g/mol
LogP1.86
Rot. Bonds8

About [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122616215) has the molecular formula C18H21F2N5O7S and a molecular weight of 489.46 g/mol. Its IUPAC name is [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122616215
Molecular FormulaC18H21F2N5O7S
Molecular Weight489.46 g/mol
Exact Mass489.11
IUPAC Name[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCCOc1nn(C(F)F)cc1S(=O)(=O)N1CC(CNC(C)=O)Oc2ccc(NC(=O)O)cc21
InChIInChI=1S/C18H21F2N5O7S/c1-3-31-16-15(9-24(23-16)17(19)20)33(29,30)25-8-12(7-21-10(2)26)32-14-5-4-11(6-13(14)25)22-18(27)28/h4-6,9,12,17,22H,3,7-8H2,1-2H3,(H,21,26)(H,27,28)
InChIKeyJJEQKDSUWJQMIM-UHFFFAOYSA-N
XLogP1.86
TPSA152.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 154488888
(2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123649146
[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616236
tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180740
[2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118164895
[2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616048
[2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118164910
[2-(acetamidomethyl)-4-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615917
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122633154
tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181140
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123961118
2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144872937

Frequently Asked Questions

What is the IUPAC name of [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122616215) is [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CCOc1nn(C(F)F)cc1S(=O)(=O)N1CC(CNC(C)=O)Oc2ccc(NC(=O)O)cc21.
What is the InChIKey of [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is JJEQKDSUWJQMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O7S/c1-3-31-16-15(9-24(23-16)17(19)20)33(29,30)25-8-12(7-21-10(2)26)32-14-5-4-11(6-13(14)25)22-18(27)28/h4-6,9,12,17,22H,3,7-8H2,1-2H3,(H,21,26)(H,27,28).
What are the key properties of [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 489.46 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122616215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).