4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine

C34H34Br2F2N2O6S2 — CID 160842755

IUPAC4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine
SMILESO=S(=O)(Cc1ccccc1)c1cc(Br)cc(N2CCOCC2)c1.O=S(=O)(c1cc(Br)cc(N2CCOCC2)c1)C(F)(F)c1ccccc1
InChIInChI=1S/C17H16BrF2NO3S.C17H18BrNO3S/c18-14-10-15(21-6-8-24-9-7-21)12-16(11-14)25(22,23)17(19,20)13-4-2-1-3-5-13;18-15-10-16(19-6-8-22-9-7-19)12-17(11-15)23(20,21)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9H2;1-5,10-12H,6-9,13H2
InChIKeySIGAODQRVHPPMD-UHFFFAOYSA-N
MW828.59 g/mol
LogP7.07
Rot. Bonds8

About 4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine

4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine (PubChem CID 160842755) has the molecular formula C34H34Br2F2N2O6S2 and a molecular weight of 828.59 g/mol. Its IUPAC name is 4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine.

Molecular Properties

Compound Name4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine
PubChem CID160842755
Molecular FormulaC34H34Br2F2N2O6S2
Molecular Weight828.59 g/mol
Exact Mass826.02
IUPAC Name4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine
SMILESO=S(=O)(Cc1ccccc1)c1cc(Br)cc(N2CCOCC2)c1.O=S(=O)(c1cc(Br)cc(N2CCOCC2)c1)C(F)(F)c1ccccc1
InChIInChI=1S/C17H16BrF2NO3S.C17H18BrNO3S/c18-14-10-15(21-6-8-24-9-7-21)12-16(11-14)25(22,23)17(19,20)13-4-2-1-3-5-13;18-15-10-16(19-6-8-22-9-7-19)12-17(11-15)23(20,21)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9H2;1-5,10-12H,6-9,13H2
InChIKeySIGAODQRVHPPMD-UHFFFAOYSA-N
XLogP7.07
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.59
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine
CID 161293393
3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid
CID 146173833
3-bromo-N-methyl-5-morpholin-4-ylbenzenesulfonamide
CID 163230978
4-(3-bromo-5-ethylphenyl)morpholine
CID 155289670
4-(4-benzylphenyl)morpholine
CID 11514364
7-[3-[(4-fluorophenyl)methylsulfonyl]-5-morpholin-4-ylphenyl]-4H-chromen-3-one
CID 161367741
1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol
CID 146177462
[4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate
CID 86600253
4-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazin-4-yl]morpholine
CID 122355503
3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid
CID 67454022
2-(benzylsulfonylmethyl)-2-morpholin-4-yl-4-oxobutanamide
CID 154452803
5-[3-(1H-indol-5-ylmethylsulfonyl)-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 146177523

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine?
The IUPAC name of 4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine (CID 160842755) is 4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine.
What is the SMILES notation for 4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine?
The canonical SMILES for 4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine is O=S(=O)(Cc1ccccc1)c1cc(Br)cc(N2CCOCC2)c1.O=S(=O)(c1cc(Br)cc(N2CCOCC2)c1)C(F)(F)c1ccccc1.
What is the InChIKey of 4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine?
The InChIKey is SIGAODQRVHPPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NO3S.C17H18BrNO3S/c18-14-10-15(21-6-8-24-9-7-21)12-16(11-14)25(22,23)17(19,20)13-4-2-1-3-5-13;18-15-10-16(19-6-8-22-9-7-19)12-17(11-15)23(20,21)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9H2;1-5,10-12H,6-9,13H2.
What are the key properties of 4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine?
4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine has a molecular weight of 828.59 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine is sourced from PubChem (CID 160842755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).