2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

C26H29FN2O3S — CID 92675322

IUPAC2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H29FN2O3S/c1-19(2)17-25(21-7-5-4-6-8-21)28-26(30)18-29(23-13-11-22(27)12-14-23)33(31,32)24-15-9-20(3)10-16-24/h4-16,19,25H,17-18H2,1-3H3,(H,28,30)/t25-/m0/s1
InChIKeyGVISJOBUQOKCIU-VWLOTQADSA-N
MW468.59 g/mol
LogP5.23
Rot. Bonds9

About 2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 92675322) has the molecular formula C26H29FN2O3S and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
PubChem CID92675322
Molecular FormulaC26H29FN2O3S
Molecular Weight468.59 g/mol
Exact Mass468.19
IUPAC Name2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H29FN2O3S/c1-19(2)17-25(21-7-5-4-6-8-21)28-26(30)18-29(23-13-11-22(27)12-14-23)33(31,32)24-15-9-20(3)10-16-24/h4-16,19,25H,17-18H2,1-3H3,(H,28,30)/t25-/m0/s1
InChIKeyGVISJOBUQOKCIU-VWLOTQADSA-N
XLogP5.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305941
N-(3-methyl-1-phenylbutyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902239
N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 92678401
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 99953318
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 92673496
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(1-phenylpropyl)acetamide
CID 46770565
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2262069
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30306138
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902437
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28635768
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43875315
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902492

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (CID 92675322) is 2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is GVISJOBUQOKCIU-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29FN2O3S/c1-19(2)17-25(21-7-5-4-6-8-21)28-26(30)18-29(23-13-11-22(27)12-14-23)33(31,32)24-15-9-20(3)10-16-24/h4-16,19,25H,17-18H2,1-3H3,(H,28,30)/t25-/m0/s1.
What are the key properties of 2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 468.59 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 92675322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).