2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide

C27H32N2O5S2 — CID 30213474

IUPAC2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H32N2O5S2/c1-19(2)22-8-12-24(13-9-22)29(36(33,34)26-14-6-20(3)7-15-26)18-27(30)28-21(4)23-10-16-25(17-11-23)35(5,31)32/h6-17,19,21H,18H2,1-5H3,(H,28,30)/t21-/m0/s1
InChIKeyPZPSWGNWMVUBLC-NRFANRHFSA-N
MW528.70 g/mol
LogP4.59
Rot. Bonds9

About 2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide

2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 30213474) has the molecular formula C27H32N2O5S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID30213474
Molecular FormulaC27H32N2O5S2
Molecular Weight528.70 g/mol
Exact Mass528.18
IUPAC Name2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H32N2O5S2/c1-19(2)22-8-12-24(13-9-22)29(36(33,34)26-14-6-20(3)7-15-26)18-27(30)28-21(4)23-10-16-25(17-11-23)35(5,31)32/h6-17,19,21H,18H2,1-5H3,(H,28,30)/t21-/m0/s1
InChIKeyPZPSWGNWMVUBLC-NRFANRHFSA-N
XLogP4.59
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30213477
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30251964
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-fluorophenyl)sulfonyl-4-methylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43896673
2-(N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30210835
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43893841
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94020245
2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 133165603
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 43902340
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43900377

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide (CID 30213474) is 2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is PZPSWGNWMVUBLC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N2O5S2/c1-19(2)22-8-12-24(13-9-22)29(36(33,34)26-14-6-20(3)7-15-26)18-27(30)28-21(4)23-10-16-25(17-11-23)35(5,31)32/h6-17,19,21H,18H2,1-5H3,(H,28,30)/t21-/m0/s1.
What are the key properties of 2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide has a molecular weight of 528.70 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 30213474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).