N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline

C50H40N2O4S — CID 23397817

IUPACN-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C50H40N2O4S/c1-37-13-19-42(20-14-37)51(40-9-5-3-6-10-40)43-21-15-38(16-22-43)39-17-23-44(24-18-39)52(41-11-7-4-8-12-41)45-25-27-47(28-26-45)56-48-31-35-50(36-32-48)57(53,54)49-33-29-46(55-2)30-34-49/h3-36H,1-2H3
InChIKeyJHIJDDAITACXDT-UHFFFAOYSA-N
MW764.95 g/mol
LogP13.24
Rot. Bonds12

About N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline

N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline (PubChem CID 23397817) has the molecular formula C50H40N2O4S and a molecular weight of 764.95 g/mol. Its IUPAC name is N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline
PubChem CID23397817
Molecular FormulaC50H40N2O4S
Molecular Weight764.95 g/mol
Exact Mass764.27
IUPAC NameN-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C50H40N2O4S/c1-37-13-19-42(20-14-37)51(40-9-5-3-6-10-40)43-21-15-38(16-22-43)39-17-23-44(24-18-39)52(41-11-7-4-8-12-41)45-25-27-47(28-26-45)56-48-31-35-50(36-32-48)57(53,54)49-33-29-46(55-2)30-34-49/h3-36H,1-2H3
InChIKeyJHIJDDAITACXDT-UHFFFAOYSA-N
XLogP13.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.95
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386
9-[[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]methyl]-9-[(4-methylphenyl)methyl]-2-N,2-N,7-N,7-N-tetraphenylfluorene-2,7-diamine
CID 58807664
[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]phenyl]-(4-methylphenyl)methanone;N-(4-methoxyphenyl)-4-[4-(N-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]-N-phenylaniline;N-methyl-4-(4-methylphenyl)-N-phenylaniline;pentachloro-λ5-stibane;triphenylazanium;chloride
CID 158427813
4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 90228188
4-[4-(N-(4-methoxyphenyl)anilino)phenyl]-N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 90228198
(4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane
CID 144623140
N-[4-[4-(N-methylanilino)phenoxy]phenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593163
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride)
CID 161193971
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyl-4-methylbenzene
CID 158493330
1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-4-methylbenzene;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158201079

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline?
The IUPAC name of N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline (CID 23397817) is N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline.
What is the SMILES notation for N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline?
The canonical SMILES for N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline is COc1ccc(S(=O)(=O)c2ccc(Oc3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline?
The InChIKey is JHIJDDAITACXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2O4S/c1-37-13-19-42(20-14-37)51(40-9-5-3-6-10-40)43-21-15-38(16-22-43)39-17-23-44(24-18-39)52(41-11-7-4-8-12-41)45-25-27-47(28-26-45)56-48-31-35-50(36-32-48)57(53,54)49-33-29-46(55-2)30-34-49/h3-36H,1-2H3.
What are the key properties of N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline?
N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline has a molecular weight of 764.95 g/mol, XLogP of 13.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline is sourced from PubChem (CID 23397817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).