[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone

C24H24ClNO5S2 — CID 58051696

IUPAC[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2ccc(Cl)cc2C(=O)c2ccc(S(C)(=O)=O)nc2)cc1
InChIInChI=1S/C24H24ClNO5S2/c1-24(2,3)18-7-10-20(11-8-18)33(30,31)15-17-5-9-19(25)13-21(17)23(27)16-6-12-22(26-14-16)32(4,28)29/h5-14H,15H2,1-4H3
InChIKeyZLLQWVUZEUWWSU-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.64
Rot. Bonds6

About [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone

[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone (PubChem CID 58051696) has the molecular formula C24H24ClNO5S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone
PubChem CID58051696
Molecular FormulaC24H24ClNO5S2
Molecular Weight506.05 g/mol
Exact Mass505.08
IUPAC Name[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2ccc(Cl)cc2C(=O)c2ccc(S(C)(=O)=O)nc2)cc1
InChIInChI=1S/C24H24ClNO5S2/c1-24(2,3)18-7-10-20(11-8-18)33(30,31)15-17-5-9-19(25)13-21(17)23(27)16-6-12-22(26-14-16)32(4,28)29/h5-14H,15H2,1-4H3
InChIKeyZLLQWVUZEUWWSU-UHFFFAOYSA-N
XLogP4.64
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone?
The IUPAC name of [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone (CID 58051696) is [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone.
What is the SMILES notation for [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone?
The canonical SMILES for [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone is CC(C)(C)c1ccc(S(=O)(=O)Cc2ccc(Cl)cc2C(=O)c2ccc(S(C)(=O)=O)nc2)cc1.
What is the InChIKey of [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone?
The InChIKey is ZLLQWVUZEUWWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO5S2/c1-24(2,3)18-7-10-20(11-8-18)33(30,31)15-17-5-9-19(25)13-21(17)23(27)16-6-12-22(26-14-16)32(4,28)29/h5-14H,15H2,1-4H3.
What are the key properties of [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone?
[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone has a molecular weight of 506.05 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone is sourced from PubChem (CID 58051696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).