N-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide

C28H34N2O3S — CID 43893919

IUPACN-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2cc(C)ccc2C)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H34N2O3S/c1-19(2)24-11-13-25(14-12-24)30(34(32,33)26-15-8-20(3)9-16-26)18-28(31)29-23(6)27-17-21(4)7-10-22(27)5/h7-17,19,23H,18H2,1-6H3,(H,29,31)
InChIKeyKKZDZSKOHKGOQT-UHFFFAOYSA-N
MW478.66 g/mol
LogP5.81
Rot. Bonds8

About N-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide

N-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide (PubChem CID 43893919) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
PubChem CID43893919
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC NameN-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2cc(C)ccc2C)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H34N2O3S/c1-19(2)24-11-13-25(14-12-24)30(34(32,33)26-15-8-20(3)9-16-26)18-28(31)29-23(6)27-17-21(4)7-10-22(27)5/h7-17,19,23H,18H2,1-6H3,(H,29,31)
InChIKeyKKZDZSKOHKGOQT-UHFFFAOYSA-N
XLogP5.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 43894949
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30211773
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-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-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 43894998
N-(3-methylbutan-2-yl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 133240950
N-[(2S)-3-methylbutan-2-yl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 100562767
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 43902340
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94020245
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217826

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
The IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide (CID 43893919) is N-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide.
What is the SMILES notation for N-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
The canonical SMILES for N-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2cc(C)ccc2C)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
The InChIKey is KKZDZSKOHKGOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-19(2)24-11-13-25(14-12-24)30(34(32,33)26-15-8-20(3)9-16-26)18-28(31)29-23(6)27-17-21(4)7-10-22(27)5/h7-17,19,23H,18H2,1-6H3,(H,29,31).
What are the key properties of N-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
N-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide has a molecular weight of 478.66 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide is sourced from PubChem (CID 43893919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).