XJZPDYGXDDQROX-PKHIMPSTSA-N

Name: XJZPDYGXDDQROX-PKHIMPSTSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₅H₃₀F₃N₃O₇S — CID 118187268

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

SMILESCC(O)C(=O)NCC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1

InChIInChI=1S/C25H30F3N3O7S/c1-15(32)22(33)29-11-10-18-14-31(39(35,36)19-7-5-6-16(12-19)25(26,27)28)20-13-17(8-9-21(20)37-18)30-23(34)38-24(2,3)4/h5-9,12-13,15,18,32H,10-11,14H2,1-4H3,(H,29,33)(H,30,34)/t15?,18-/m0/s1

InChIKeyXJZPDYGXDDQROX-PKHIMPSTSA-N

MW573.59 g/mol

LogP3.90

Rot. Bonds7

About XJZPDYGXDDQROX-PKHIMPSTSA-N

XJZPDYGXDDQROX-PKHIMPSTSA-N (PubChem CID 118187268) has the molecular formula C₂₅H₃₀F₃N₃O₇S and a molecular weight of 573.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name	XJZPDYGXDDQROX-PKHIMPSTSA-N
PubChem CID	118187268
Molecular Formula	C₂₅H₃₀F₃N₃O₇S
Molecular Weight	573.59 g/mol
Exact Mass	573.18
IUPAC Name	tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILES	CC(O)C(=O)NCC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChI	InChI=1S/C25H30F3N3O7S/c1-15(32)22(33)29-11-10-18-14-31(39(35,36)19-7-5-6-16(12-19)25(26,27)28)20-13-17(8-9-21(20)37-18)30-23(34)38-24(2,3)4/h5-9,12-13,15,18,32H,10-11,14H2,1-4H3,(H,29,33)(H,30,34)/t15?,18-/m0/s1
InChIKey	XJZPDYGXDDQROX-PKHIMPSTSA-N
XLogP	3.90
TPSA	134.27 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of XJZPDYGXDDQROX-PKHIMPSTSA-N?

The IUPAC name of XJZPDYGXDDQROX-PKHIMPSTSA-N (CID 118187268) is tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for XJZPDYGXDDQROX-PKHIMPSTSA-N?

The canonical SMILES for XJZPDYGXDDQROX-PKHIMPSTSA-N is CC(O)C(=O)NCC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1.

What is the InChIKey of XJZPDYGXDDQROX-PKHIMPSTSA-N?

The InChIKey is XJZPDYGXDDQROX-PKHIMPSTSA-N. The full InChI is InChI=1S/C25H30F3N3O7S/c1-15(32)22(33)29-11-10-18-14-31(39(35,36)19-7-5-6-16(12-19)25(26,27)28)20-13-17(8-9-21(20)37-18)30-23(34)38-24(2,3)4/h5-9,12-13,15,18,32H,10-11,14H2,1-4H3,(H,29,33)(H,30,34)/t15?,18-/m0/s1.

What are the key properties of XJZPDYGXDDQROX-PKHIMPSTSA-N?

XJZPDYGXDDQROX-PKHIMPSTSA-N has a molecular weight of 573.59 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for XJZPDYGXDDQROX-PKHIMPSTSA-N is sourced from PubChem (CID 118187268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118187268 — identifiers, structure, computed properties (public domain)

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