2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide

C30H29NO4S — CID 144540045

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3)c(C(=O)C3C=CC=CC3C)c2)cc1
InChIInChI=1S/C30H29NO4S/c1-3-36(34,35)25-16-13-22(14-17-25)19-29(32)31-24-15-18-27(23-10-5-4-6-11-23)28(20-24)30(33)26-12-8-7-9-21(26)2/h4-18,20-21,26H,3,19H2,1-2H3,(H,31,32)
InChIKeyTXMXKBKLJLGFDK-UHFFFAOYSA-N
MW499.63 g/mol
LogP5.89
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide (PubChem CID 144540045) has the molecular formula C30H29NO4S and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide
PubChem CID144540045
Molecular FormulaC30H29NO4S
Molecular Weight499.63 g/mol
Exact Mass499.18
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3)c(C(=O)C3C=CC=CC3C)c2)cc1
InChIInChI=1S/C30H29NO4S/c1-3-36(34,35)25-16-13-22(14-17-25)19-29(32)31-24-15-18-27(23-10-5-4-6-11-23)28(20-24)30(33)26-12-8-7-9-21(26)2/h4-18,20-21,26H,3,19H2,1-2H3,(H,31,32)
InChIKeyTXMXKBKLJLGFDK-UHFFFAOYSA-N
XLogP5.89
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-benzoyl-3-phenylphenyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 71285888
N-[4-(3-chlorophenyl)-3-phenoxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72545950
N-(3-benzoyl-4-bromophenyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 71285923
2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]acetamide
CID 72548784
N-(4-chloro-3-pyridin-4-ylphenyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 71285892
N-[4-(3-chlorophenyl)-3-(2-fluorophenoxy)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72544310
N-[4-(2,5-dichlorophenyl)-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71284005
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 135760548
N-[4-(2-butoxyphenyl)-3-chlorophenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71289987
N-[3-benzoyl-5-(2,4-dichlorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71285899
2-(4-ethylsulfonylphenyl)-N-(4-nitrophenyl)acetamide
CID 18587060
2-(4-ethylsulfonylphenyl)-N-[3-pyridin-2-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71285897

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide (CID 144540045) is 2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3)c(C(=O)C3C=CC=CC3C)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide?
The InChIKey is TXMXKBKLJLGFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4S/c1-3-36(34,35)25-16-13-22(14-17-25)19-29(32)31-24-15-18-27(23-10-5-4-6-11-23)28(20-24)30(33)26-12-8-7-9-21(26)2/h4-18,20-21,26H,3,19H2,1-2H3,(H,31,32).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide has a molecular weight of 499.63 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[3-(6-methylcyclohexa-2,4-diene-1-carbonyl)-4-phenylphenyl]acetamide is sourced from PubChem (CID 144540045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).