Skip to content

(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

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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

Launch Full Analysis

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.