(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H22ClF4N5O6S — CID 122627533

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(Cl)c1)C[C@H](CNC(=O)c1ncc[nH]1)O2)C(F)(F)F
InChIInChI=1S/C24H22ClF4N5O6S/c1-23(2,24(27,28)29)40-22(36)33-13-3-6-19-18(9-13)34(41(37,38)15-4-5-17(26)16(25)10-15)12-14(39-19)11-32-21(35)20-30-7-8-31-20/h3-10,14H,11-12H2,1-2H3,(H,30,31)(H,32,35)(H,33,36)/t14-/m0/s1
InChIKeyQWPRKGXQJIYPOD-AWEZNQCLSA-N
MW619.98 g/mol
LogP4.48
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122627533) has the molecular formula C24H22ClF4N5O6S and a molecular weight of 619.98 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID122627533
Molecular FormulaC24H22ClF4N5O6S
Molecular Weight619.98 g/mol
Exact Mass619.09
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(Cl)c1)C[C@H](CNC(=O)c1ncc[nH]1)O2)C(F)(F)F
InChIInChI=1S/C24H22ClF4N5O6S/c1-23(2,24(27,28)29)40-22(36)33-13-3-6-19-18(9-13)34(41(37,38)15-4-5-17(26)16(25)10-15)12-14(39-19)11-32-21(35)20-30-7-8-31-20/h3-10,14H,11-12H2,1-2H3,(H,30,31)(H,32,35)(H,33,36)/t14-/m0/s1
InChIKeyQWPRKGXQJIYPOD-AWEZNQCLSA-N
XLogP4.48
TPSA142.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.98
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-1,1,1-trifluoro-2-methylpropan-2-yl (2-((4H-1,2,4-triazole-3-carboxamido)methyl)-4-((4-fluorophenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118180672
(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-((4-methyl-1H-imidazole-5-carboxamido)methyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118180982
(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
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
2,2,2-trifluoro-1,1-dimethylethyl {(2S)-2-[(acetylamino)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl}carbamate
CID 122627488
[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118163469
[4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615916
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122615987

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122627533) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(Cl)c1)C[C@H](CNC(=O)c1ncc[nH]1)O2)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is QWPRKGXQJIYPOD-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22ClF4N5O6S/c1-23(2,24(27,28)29)40-22(36)33-13-3-6-19-18(9-13)34(41(37,38)15-4-5-17(26)16(25)10-15)12-14(39-19)11-32-21(35)20-30-7-8-31-20/h3-10,14H,11-12H2,1-2H3,(H,30,31)(H,32,35)(H,33,36)/t14-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 619.98 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122627533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).