4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine

C46H43Cl3N2O6S2 — CID 172795618

IUPAC4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine
SMILESO=S(=O)(c1ccc(C2CN(Cc3ccccc3)CCO2)cc1)c1c(Cl)cccc1Cl.O=S(=O)(c1ccc(C2CN(Cc3ccccc3)CCO2)cc1)c1ccccc1Cl
InChIInChI=1S/C23H21Cl2NO3S.C23H22ClNO3S/c24-20-7-4-8-21(25)23(20)30(27,28)19-11-9-18(10-12-19)22-16-26(13-14-29-22)15-17-5-2-1-3-6-17;24-21-8-4-5-9-23(21)29(26,27)20-12-10-19(11-13-20)22-17-25(14-15-28-22)16-18-6-2-1-3-7-18/h1-12,22H,13-16H2;1-13,22H,14-17H2
InChIKeyQDVIIHNDRQUBEH-UHFFFAOYSA-N
MW890.35 g/mol
LogP10.15
Rot. Bonds10

About 4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine

4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine (PubChem CID 172795618) has the molecular formula C46H43Cl3N2O6S2 and a molecular weight of 890.35 g/mol. Its IUPAC name is 4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine.

Molecular Properties

Compound Name4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine
PubChem CID172795618
Molecular FormulaC46H43Cl3N2O6S2
Molecular Weight890.35 g/mol
Exact Mass888.16
IUPAC Name4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine
SMILESO=S(=O)(c1ccc(C2CN(Cc3ccccc3)CCO2)cc1)c1c(Cl)cccc1Cl.O=S(=O)(c1ccc(C2CN(Cc3ccccc3)CCO2)cc1)c1ccccc1Cl
InChIInChI=1S/C23H21Cl2NO3S.C23H22ClNO3S/c24-20-7-4-8-21(25)23(20)30(27,28)19-11-9-18(10-12-19)22-16-26(13-14-29-22)15-17-5-2-1-3-6-17;24-21-8-4-5-9-23(21)29(26,27)20-12-10-19(11-13-20)22-17-25(14-15-28-22)16-18-6-2-1-3-7-18/h1-12,22H,13-16H2;1-13,22H,14-17H2
InChIKeyQDVIIHNDRQUBEH-UHFFFAOYSA-N
XLogP10.15
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.35
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate
CID 66654329
4-(4-benzylmorpholin-2-yl)-2-chlorophenol
CID 66654072
3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid
CID 56599118
3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid
CID 122034855
3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid
CID 56599119
N-[4-(4-benzylmorpholin-2-yl)phenyl]-1,1-diphenylmethanimine
CID 86670013
[4-[(2-phenylmorpholin-4-yl)methyl]phenyl]methanol
CID 110008119
(2S)-4-[(4-methoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)morpholine
CID 67352433
(2S)-4-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-2-phenylmorpholine
CID 160875718
4-benzyl-2-[4-(2-methylphenyl)sulfanylphenyl]morpholine
CID 66654478
3-chloro-4-fluoro-N-[2-(2-phenylmorpholin-4-yl)ethyl]benzenesulfonamide
CID 16892691
4-benzyl-2-(3-methyl-4-phenylmethoxyphenyl)morpholine
CID 67032467

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine?
The IUPAC name of 4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine (CID 172795618) is 4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine.
What is the SMILES notation for 4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine?
The canonical SMILES for 4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine is O=S(=O)(c1ccc(C2CN(Cc3ccccc3)CCO2)cc1)c1c(Cl)cccc1Cl.O=S(=O)(c1ccc(C2CN(Cc3ccccc3)CCO2)cc1)c1ccccc1Cl.
What is the InChIKey of 4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine?
The InChIKey is QDVIIHNDRQUBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO3S.C23H22ClNO3S/c24-20-7-4-8-21(25)23(20)30(27,28)19-11-9-18(10-12-19)22-16-26(13-14-29-22)15-17-5-2-1-3-6-17;24-21-8-4-5-9-23(21)29(26,27)20-12-10-19(11-13-20)22-17-25(14-15-28-22)16-18-6-2-1-3-7-18/h1-12,22H,13-16H2;1-13,22H,14-17H2.
What are the key properties of 4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine?
4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine has a molecular weight of 890.35 g/mol, XLogP of 10.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine is sourced from PubChem (CID 172795618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).