2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid

C32H26BrF6NO9S3 — CID 175607365

IUPAC2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)OCC(Cc2c(C(F)(F)F)cccc2S(=O)(=O)O)[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(Br)ccc3O2)cc1
InChIInChI=1S/C32H26BrF6NO9S3/c1-19-8-11-23(12-9-19)52(46,47)48-18-20(14-25-26(32(37,38)39)6-3-7-30(25)51(43,44)45)29-17-40(27-16-22(33)10-13-28(27)49-29)50(41,42)24-5-2-4-21(15-24)31(34,35)36/h2-13,15-16,20,29H,14,17-18H2,1H3,(H,43,44,45)/t20?,29-/m1/s1
InChIKeyUQOWQYNNLWFXCL-NORZDRCHSA-N
MW858.65 g/mol
LogP7.26
Rot. Bonds10

About 2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid

2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid (PubChem CID 175607365) has the molecular formula C32H26BrF6NO9S3 and a molecular weight of 858.65 g/mol. Its IUPAC name is 2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid
PubChem CID175607365
Molecular FormulaC32H26BrF6NO9S3
Molecular Weight858.65 g/mol
Exact Mass856.99
IUPAC Name2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)OCC(Cc2c(C(F)(F)F)cccc2S(=O)(=O)O)[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(Br)ccc3O2)cc1
InChIInChI=1S/C32H26BrF6NO9S3/c1-19-8-11-23(12-9-19)52(46,47)48-18-20(14-25-26(32(37,38)39)6-3-7-30(25)51(43,44)45)29-17-40(27-16-22(33)10-13-28(27)49-29)50(41,42)24-5-2-4-21(15-24)31(34,35)36/h2-13,15-16,20,29H,14,17-18H2,1H3,(H,43,44,45)/t20?,29-/m1/s1
InChIKeyUQOWQYNNLWFXCL-NORZDRCHSA-N
XLogP7.26
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.65
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-methylbenzenesulfonate
CID 122614948
(3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid
CID 146689653
[(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 129305227
methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate
CID 149275652
[2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118163596
[(2R)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 175398731
3-[(2S)-6-(3-chloro-5-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
CID 138596313
[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 118163821
tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate
CID 129293253
ethyl (2S)-6-(2-methoxy-2-oxoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 1485742
tert-butyl N-[2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123490023
(6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
CID 154658494

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid (CID 175607365) is 2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid is Cc1ccc(S(=O)(=O)OCC(Cc2c(C(F)(F)F)cccc2S(=O)(=O)O)[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(Br)ccc3O2)cc1.
What is the InChIKey of 2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is UQOWQYNNLWFXCL-NORZDRCHSA-N. The full InChI is InChI=1S/C32H26BrF6NO9S3/c1-19-8-11-23(12-9-19)52(46,47)48-18-20(14-25-26(32(37,38)39)6-3-7-30(25)51(43,44)45)29-17-40(27-16-22(33)10-13-28(27)49-29)50(41,42)24-5-2-4-21(15-24)31(34,35)36/h2-13,15-16,20,29H,14,17-18H2,1H3,(H,43,44,45)/t20?,29-/m1/s1.
What are the key properties of 2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid?
2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 858.65 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-(4-methylphenyl)sulfonyloxypropyl]-3-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 175607365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).