2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide

C30H30N2O6S2 — CID 133165603

IUPAC2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H30N2O6S2/c1-22-9-17-29(18-10-22)40(36,37)32(25-13-15-27(16-14-25)38-26-7-5-4-6-8-26)21-30(33)31-23(2)24-11-19-28(20-12-24)39(3,34)35/h4-20,23H,21H2,1-3H3,(H,31,33)
InChIKeyLCSNXOOTSLECFP-UHFFFAOYSA-N
MW578.71 g/mol
LogP5.26
Rot. Bonds10

About 2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide

2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 133165603) has the molecular formula C30H30N2O6S2 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID133165603
Molecular FormulaC30H30N2O6S2
Molecular Weight578.71 g/mol
Exact Mass578.15
IUPAC Name2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H30N2O6S2/c1-22-9-17-29(18-10-22)40(36,37)32(25-13-15-27(16-14-25)38-26-7-5-4-6-8-26)21-30(33)31-23(2)24-11-19-28(20-12-24)39(3,34)35/h4-20,23H,21H2,1-3H3,(H,31,33)
InChIKeyLCSNXOOTSLECFP-UHFFFAOYSA-N
XLogP5.26
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30210835
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30213474
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30213477
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30303633
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279303
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 92684237
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30227660
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30251964
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43896673
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631808
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30176390
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43875282

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide (CID 133165603) is 2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is LCSNXOOTSLECFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6S2/c1-22-9-17-29(18-10-22)40(36,37)32(25-13-15-27(16-14-25)38-26-7-5-4-6-8-26)21-30(33)31-23(2)24-11-19-28(20-12-24)39(3,34)35/h4-20,23H,21H2,1-3H3,(H,31,33).
What are the key properties of 2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide has a molecular weight of 578.71 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 133165603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).