[2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C17H15F4N3O5S — CID 122614689

IUPAC[2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESN[C@H](C1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1)C(F)(F)F
InChIInChI=1S/C17H15F4N3O5S/c18-9-1-4-11(5-2-9)30(27,28)24-8-14(15(22)17(19,20)21)29-13-6-3-10(7-12(13)24)23-16(25)26/h1-7,14-15,23H,8,22H2,(H,25,26)/t14?,15-/m1/s1
InChIKeyRZJAAOXIONGMBK-YSSOQSIOSA-N
MW449.38 g/mol
LogP2.76
Rot. Bonds4

About [2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122614689) has the molecular formula C17H15F4N3O5S and a molecular weight of 449.38 g/mol. Its IUPAC name is [2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122614689
Molecular FormulaC17H15F4N3O5S
Molecular Weight449.38 g/mol
Exact Mass449.07
IUPAC Name[2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESN[C@H](C1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1)C(F)(F)F
InChIInChI=1S/C17H15F4N3O5S/c18-9-1-4-11(5-2-9)30(27,28)24-8-14(15(22)17(19,20)21)29-13-6-3-10(7-12(13)24)23-16(25)26/h1-7,14-15,23H,8,22H2,(H,25,26)/t14?,15-/m1/s1
InChIKeyRZJAAOXIONGMBK-YSSOQSIOSA-N
XLogP2.76
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123486029
[(2S)-2-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616162
[(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-(benzenesulfonamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616133
[2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118164877
[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614908
[4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616072
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180888
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181163
[4-(4-fluorophenyl)sulfonyl-2-[(furan-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616107
[2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615954
[2-[(1S)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616081

Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122614689) is [2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is N[C@H](C1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1)C(F)(F)F.
What is the InChIKey of [2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is RZJAAOXIONGMBK-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H15F4N3O5S/c18-9-1-4-11(5-2-9)30(27,28)24-8-14(15(22)17(19,20)21)29-13-6-3-10(7-12(13)24)23-16(25)26/h1-7,14-15,23H,8,22H2,(H,25,26)/t14?,15-/m1/s1.
What are the key properties of [2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 449.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122614689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).