[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C18H21F2N5O6S — CID 122616236

IUPAC[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCC(=O)NCC1CN(S(=O)(=O)c2c(C)nn(C(F)F)c2C)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C18H21F2N5O6S/c1-9-16(10(2)25(23-9)17(19)20)32(29,30)24-8-13(7-21-11(3)26)31-15-5-4-12(6-14(15)24)22-18(27)28/h4-6,13,17,22H,7-8H2,1-3H3,(H,21,26)(H,27,28)
InChIKeyTVDFUTXFVRFTKN-UHFFFAOYSA-N
MW473.46 g/mol
LogP2.08
Rot. Bonds6

About [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122616236) has the molecular formula C18H21F2N5O6S and a molecular weight of 473.46 g/mol. Its IUPAC name is [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122616236
Molecular FormulaC18H21F2N5O6S
Molecular Weight473.46 g/mol
Exact Mass473.12
IUPAC Name[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCC(=O)NCC1CN(S(=O)(=O)c2c(C)nn(C(F)F)c2C)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C18H21F2N5O6S/c1-9-16(10(2)25(23-9)17(19)20)32(29,30)24-8-13(7-21-11(3)26)31-15-5-4-12(6-14(15)24)22-18(27)28/h4-6,13,17,22H,7-8H2,1-3H3,(H,21,26)(H,27,28)
InChIKeyTVDFUTXFVRFTKN-UHFFFAOYSA-N
XLogP2.08
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616215
[2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118164910
[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
tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123814916
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123663397
(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-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118164895
[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614908
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123996898
[(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
(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

Frequently Asked Questions

What is the IUPAC name of [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122616236) is [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CC(=O)NCC1CN(S(=O)(=O)c2c(C)nn(C(F)F)c2C)c2cc(NC(=O)O)ccc2O1.
What is the InChIKey of [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is TVDFUTXFVRFTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O6S/c1-9-16(10(2)25(23-9)17(19)20)32(29,30)24-8-13(7-21-11(3)26)31-15-5-4-12(6-14(15)24)22-18(27)28/h4-6,13,17,22H,7-8H2,1-3H3,(H,21,26)(H,27,28).
What are the key properties of [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 473.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122616236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).