2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide

C25H27FN2O3S — CID 30306189

IUPAC2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H27FN2O3S/c1-17-5-13-24(14-6-17)32(30,31)28(23-12-7-18(2)19(3)15-23)16-25(29)27-20(4)21-8-10-22(26)11-9-21/h5-15,20H,16H2,1-4H3,(H,27,29)/t20-/m0/s1
InChIKeyMTRQKMVTHKPLTE-FQEVSTJZSA-N
MW454.57 g/mol
LogP4.82
Rot. Bonds7

About 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide

2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 30306189) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
PubChem CID30306189
Molecular FormulaC25H27FN2O3S
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Name2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H27FN2O3S/c1-17-5-13-24(14-6-17)32(30,31)28(23-12-7-18(2)19(3)15-23)16-25(29)27-20(4)21-8-10-22(26)11-9-21/h5-15,20H,16H2,1-4H3,(H,27,29)/t20-/m0/s1
InChIKeyMTRQKMVTHKPLTE-FQEVSTJZSA-N
XLogP4.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30306187
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43900377
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43886583
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-fluorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2262069
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43885290
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-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217826
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30210794

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide (CID 30306189) is 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is MTRQKMVTHKPLTE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-17-5-13-24(14-6-17)32(30,31)28(23-12-7-18(2)19(3)15-23)16-25(29)27-20(4)21-8-10-22(26)11-9-21/h5-15,20H,16H2,1-4H3,(H,27,29)/t20-/m0/s1.
What are the key properties of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 454.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 30306189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).