3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide

C24H23NO6S2 — CID 175715967

IUPAC3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide
SMILESCCC(=O)c1c(C(N)=O)ccc(S(=O)(=O)c2ccc(C)cc2)c1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23NO6S2/c1-4-20(26)22-19(24(25)27)13-14-21(32(28,29)17-9-5-15(2)6-10-17)23(22)33(30,31)18-11-7-16(3)8-12-18/h5-14H,4H2,1-3H3,(H2,25,27)
InChIKeyYTTQVQFEXFGIHT-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.66
Rot. Bonds7

About 3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide

3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide (PubChem CID 175715967) has the molecular formula C24H23NO6S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide.

Molecular Properties

Compound Name3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide
PubChem CID175715967
Molecular FormulaC24H23NO6S2
Molecular Weight485.58 g/mol
Exact Mass485.10
IUPAC Name3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide
SMILESCCC(=O)c1c(C(N)=O)ccc(S(=O)(=O)c2ccc(C)cc2)c1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23NO6S2/c1-4-20(26)22-19(24(25)27)13-14-21(32(28,29)17-9-5-15(2)6-10-17)23(22)33(30,31)18-11-7-16(3)8-12-18/h5-14H,4H2,1-3H3,(H2,25,27)
InChIKeyYTTQVQFEXFGIHT-UHFFFAOYSA-N
XLogP3.66
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide?
The IUPAC name of 3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide (CID 175715967) is 3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide.
What is the SMILES notation for 3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide?
The canonical SMILES for 3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide is CCC(=O)c1c(C(N)=O)ccc(S(=O)(=O)c2ccc(C)cc2)c1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide?
The InChIKey is YTTQVQFEXFGIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S2/c1-4-20(26)22-19(24(25)27)13-14-21(32(28,29)17-9-5-15(2)6-10-17)23(22)33(30,31)18-11-7-16(3)8-12-18/h5-14H,4H2,1-3H3,(H2,25,27).
What are the key properties of 3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide?
3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide has a molecular weight of 485.58 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide is sourced from PubChem (CID 175715967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).