(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H34F3N5O6S — CID 123411777

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCNC(C)(C)C1CN(S(=O)(=O)c2c(OC)nn(C)c2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C24H34F3N5O6S/c1-9-28-22(3,4)18-13-32(39(34,35)19-14(2)31(7)30-20(19)36-8)16-12-15(10-11-17(16)37-18)29-21(33)38-23(5,6)24(25,26)27/h10-12,18,28H,9,13H2,1-8H3,(H,29,33)
InChIKeyNKQSVNGFYJSPJO-UHFFFAOYSA-N
MW577.63 g/mol
LogP3.97
Rot. Bonds8

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123411777) has the molecular formula C24H34F3N5O6S and a molecular weight of 577.63 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID123411777
Molecular FormulaC24H34F3N5O6S
Molecular Weight577.63 g/mol
Exact Mass577.22
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCNC(C)(C)C1CN(S(=O)(=O)c2c(OC)nn(C)c2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C24H34F3N5O6S/c1-9-28-22(3,4)18-13-32(39(34,35)19-14(2)31(7)30-20(19)36-8)16-12-15(10-11-17(16)37-18)29-21(33)38-23(5,6)24(25,26)27/h10-12,18,28H,9,13H2,1-8H3,(H,29,33)
InChIKeyNKQSVNGFYJSPJO-UHFFFAOYSA-N
XLogP3.97
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate with MolForge

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Related Compounds

ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate
CID 118191839
3-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 118191867
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122615866
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181011
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122616211
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873551
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123685186
(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
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187126
3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122637948
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123898635
(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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123411777) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCNC(C)(C)C1CN(S(=O)(=O)c2c(OC)nn(C)c2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is NKQSVNGFYJSPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N5O6S/c1-9-28-22(3,4)18-13-32(39(34,35)19-14(2)31(7)30-20(19)36-8)16-12-15(10-11-17(16)37-18)29-21(33)38-23(5,6)24(25,26)27/h10-12,18,28H,9,13H2,1-8H3,(H,29,33).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 577.63 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[2-(ethylamino)propan-2-yl]-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123411777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).