CXQBJRMVTMLIQS-HNNXBMFYSA-N

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

C₂₄H₂₂ClF₄N₅O₆S — CID 122627531

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

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 CXQBJRMVTMLIQS-HNNXBMFYSA-N

CXQBJRMVTMLIQS-HNNXBMFYSA-N (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	CXQBJRMVTMLIQS-HNNXBMFYSA-N
PubChem CID	122627531
Molecular Formula	C₂₄H₂₂ClF₄N₅O₆S
Molecular Weight	619.98 g/mol
Exact Mass	619.09
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
SMILES	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
InChI	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
InChIKey	CXQBJRMVTMLIQS-HNNXBMFYSA-N
XLogP	4.48
TPSA	142.72 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.98
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of CXQBJRMVTMLIQS-HNNXBMFYSA-N?

The IUPAC name of CXQBJRMVTMLIQS-HNNXBMFYSA-N (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 CXQBJRMVTMLIQS-HNNXBMFYSA-N?

The canonical SMILES for CXQBJRMVTMLIQS-HNNXBMFYSA-N 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 CXQBJRMVTMLIQS-HNNXBMFYSA-N?

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 CXQBJRMVTMLIQS-HNNXBMFYSA-N?

CXQBJRMVTMLIQS-HNNXBMFYSA-N 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 CXQBJRMVTMLIQS-HNNXBMFYSA-N is sourced from PubChem (CID 122627531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 122627531 — identifiers, structure, computed properties (public domain)

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