2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene

C23H23ClO5S — CID 154721045

IUPAC2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C23H23ClO5S/c1-15-5-11-19(12-6-15)30(25,26)23(16-7-9-17(24)10-8-16)22-20(28-3)13-18(27-2)14-21(22)29-4/h5-14,23H,1-4H3
InChIKeyKBIGEHDEMXDYQB-UHFFFAOYSA-N
MW446.95 g/mol
LogP5.24
Rot. Bonds7

About 2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene

2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene (PubChem CID 154721045) has the molecular formula C23H23ClO5S and a molecular weight of 446.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene
PubChem CID154721045
Molecular FormulaC23H23ClO5S
Molecular Weight446.95 g/mol
Exact Mass446.10
IUPAC Name2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C23H23ClO5S/c1-15-5-11-19(12-6-15)30(25,26)23(16-7-9-17(24)10-8-16)22-20(28-3)13-18(27-2)14-21(22)29-4/h5-14,23H,1-4H3
InChIKeyKBIGEHDEMXDYQB-UHFFFAOYSA-N
XLogP5.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)-2-(2,4,6-trimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 23649731
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
2-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]-1,3,5-trimethoxybenzene
CID 68558076
3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole
CID 56954897
4-methyl-N-(2,4,6-trimethoxyphenyl)benzenesulfonamide
CID 110778552
1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 98043289
N-[2-(4-chlorophenyl)-2-methoxyethyl]-4-methylbenzenesulfonamide
CID 134843251
1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene
CID 102162709
N-[(4-chlorophenyl)-(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 122208016
2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 154721041
(2S)-2-(4-chlorophenyl)sulfonyl-2-(3,4-dimethoxyphenyl)ethanamine
CID 9167712
N-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-4-methylbenzenesulfonamide
CID 16743563

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene?
The IUPAC name of 2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene (CID 154721045) is 2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene is COc1cc(OC)c(C(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of 2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene?
The InChIKey is KBIGEHDEMXDYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO5S/c1-15-5-11-19(12-6-15)30(25,26)23(16-7-9-17(24)10-8-16)22-20(28-3)13-18(27-2)14-21(22)29-4/h5-14,23H,1-4H3.
What are the key properties of 2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene?
2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene has a molecular weight of 446.95 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene is sourced from PubChem (CID 154721045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).