1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene

C30H28Cl2O2S — CID 70261696

IUPAC1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)c2c(C)cc(C)cc2Cc2ccc(Cl)cc2)c(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C30H28Cl2O2S/c1-19-13-21(3)29(25(15-19)17-23-5-9-27(31)10-6-23)35(33,34)30-22(4)14-20(2)16-26(30)18-24-7-11-28(32)12-8-24/h5-16H,17-18H2,1-4H3
InChIKeyILJVOPHQXGKDTB-UHFFFAOYSA-N
MW523.53 g/mol
LogP8.24
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene

1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene (PubChem CID 70261696) has the molecular formula C30H28Cl2O2S and a molecular weight of 523.53 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene
PubChem CID70261696
Molecular FormulaC30H28Cl2O2S
Molecular Weight523.53 g/mol
Exact Mass522.12
IUPAC Name1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)c2c(C)cc(C)cc2Cc2ccc(Cl)cc2)c(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C30H28Cl2O2S/c1-19-13-21(3)29(25(15-19)17-23-5-9-27(31)10-6-23)35(33,34)30-22(4)14-20(2)16-26(30)18-24-7-11-28(32)12-8-24/h5-16H,17-18H2,1-4H3
InChIKeyILJVOPHQXGKDTB-UHFFFAOYSA-N
XLogP8.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methyl]-1,3,5-trimethylbenzene
CID 24763942
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2,6-dimethylphenyl)acetamide
CID 4185982
1-[(4-chlorophenyl)methyl]-2-ethyl-4-methyl-5-methylsulfanylbenzene
CID 143979582
2-[2-[(4-chlorophenyl)methyl]phenyl]-1,4-dimethylbenzene
CID 174900515
1,3-dibenzyl-2-chloro-5-methylbenzene
CID 159286619
2-(4-chlorophenyl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide
CID 113101342
2-[4-[[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100795313
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 4113243
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-phenylacetamide
CID 4228257
N-[1-(4-chlorophenyl)cyclopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 110446037
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide
CID 4105507
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-cyclopentylacetamide
CID 5177354

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene (CID 70261696) is 1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene is Cc1cc(C)c(S(=O)(=O)c2c(C)cc(C)cc2Cc2ccc(Cl)cc2)c(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene?
The InChIKey is ILJVOPHQXGKDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2O2S/c1-19-13-21(3)29(25(15-19)17-23-5-9-27(31)10-6-23)35(33,34)30-22(4)14-20(2)16-26(30)18-24-7-11-28(32)12-8-24/h5-16H,17-18H2,1-4H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene?
1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene has a molecular weight of 523.53 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene is sourced from PubChem (CID 70261696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).