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

C24H22ClF4N5O6S — CID 122627531

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-pyrazole-4-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)c1cn[nH]c1)O2)C(F)(F)F
InChIInChI=1S/C24H22ClF4N5O6S/c1-23(2,24(27,28)29)40-22(36)33-14-3-6-20-19(7-14)34(41(37,38)16-4-5-18(26)17(25)8-16)12-15(39-20)11-30-21(35)13-9-31-32-10-13/h3-10,15H,11-12H2,1-2H3,(H,30,35)(H,31,32)(H,33,36)/t15-/m0/s1
InChIKeyCXQBJRMVTMLIQS-HNNXBMFYSA-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-pyrazole-4-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-pyrazole-4-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122627531) 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-pyrazole-4-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-pyrazole-4-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID122627531
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-pyrazole-4-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)c1cn[nH]c1)O2)C(F)(F)F
InChIInChI=1S/C24H22ClF4N5O6S/c1-23(2,24(27,28)29)40-22(36)33-14-3-6-20-19(7-14)34(41(37,38)16-4-5-18(26)17(25)8-16)12-15(39-20)11-30-21(35)13-9-31-32-10-13/h3-10,15H,11-12H2,1-2H3,(H,30,35)(H,31,32)(H,33,36)/t15-/m0/s1
InChIKeyCXQBJRMVTMLIQS-HNNXBMFYSA-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

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

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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-pyrazole-4-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-pyrazole-4-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122627531) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-pyrazole-4-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-pyrazole-4-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-pyrazole-4-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)c1cn[nH]c1)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-pyrazole-4-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is CXQBJRMVTMLIQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22ClF4N5O6S/c1-23(2,24(27,28)29)40-22(36)33-14-3-6-20-19(7-14)34(41(37,38)16-4-5-18(26)17(25)8-16)12-15(39-20)11-30-21(35)13-9-31-32-10-13/h3-10,15H,11-12H2,1-2H3,(H,30,35)(H,31,32)(H,33,36)/t15-/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-pyrazole-4-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-pyrazole-4-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-pyrazole-4-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122627531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).