[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

C19H22F3N5O6S — CID 122615917

IUPAC[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
SMILESCC(=O)NCC1CN(S(=O)(=O)c2c(C)nn(CC(F)(F)F)c2C)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C19H22F3N5O6S/c1-10-17(11(2)26(25-10)9-19(20,21)22)34(31,32)27-8-14(7-23-12(3)28)33-16-5-4-13(6-15(16)27)24-18(29)30/h4-6,14,24H,7-9H2,1-3H3,(H,23,28)(H,29,30)
InChIKeyKONRESRHDUSCDM-UHFFFAOYSA-N
MW505.48 g/mol
LogP2.24
Rot. Bonds6

About [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

[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 (PubChem CID 122615917) has the molecular formula C19H22F3N5O6S and a molecular weight of 505.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122615917
Molecular FormulaC19H22F3N5O6S
Molecular Weight505.48 g/mol
Exact Mass505.12
IUPAC Name[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
SMILESCC(=O)NCC1CN(S(=O)(=O)c2c(C)nn(CC(F)(F)F)c2C)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C19H22F3N5O6S/c1-10-17(11(2)26(25-10)9-19(20,21)22)34(31,32)27-8-14(7-23-12(3)28)33-16-5-4-13(6-15(16)27)24-18(29)30/h4-6,14,24H,7-9H2,1-3H3,(H,23,28)(H,29,30)
InChIKeyKONRESRHDUSCDM-UHFFFAOYSA-N
XLogP2.24
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616236
[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
[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616215
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
[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-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123663397
[2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118164895
(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)-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
(1,1,1-trifluoro-2-phenylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181077

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)NCC1CN(S(=O)(=O)c2c(C)nn(CC(F)(F)F)c2C)c2cc(NC(=O)O)ccc2O1.
What is the InChIKey of [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?
The InChIKey is KONRESRHDUSCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O6S/c1-10-17(11(2)26(25-10)9-19(20,21)22)34(31,32)27-8-14(7-23-12(3)28)33-16-5-4-13(6-15(16)27)24-18(29)30/h4-6,14,24H,7-9H2,1-3H3,(H,23,28)(H,29,30).
What are the key properties of [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?
[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 has a molecular weight of 505.48 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122615917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).