2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide

C26H29FN2O3S2 — CID 43900534

IUPAC2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NC(CC(C)C)c2ccccc2)c2cccc(F)c2)cc1
InChIInChI=1S/C26H29FN2O3S2/c1-19(2)16-25(20-8-5-4-6-9-20)28-26(30)18-29(22-11-7-10-21(27)17-22)34(31,32)24-14-12-23(33-3)13-15-24/h4-15,17,19,25H,16,18H2,1-3H3,(H,28,30)
InChIKeyCROOVJQZJNMLPZ-UHFFFAOYSA-N
MW500.66 g/mol
LogP5.65
Rot. Bonds10

About 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide

2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide (PubChem CID 43900534) has the molecular formula C26H29FN2O3S2 and a molecular weight of 500.66 g/mol. Its IUPAC name is 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
PubChem CID43900534
Molecular FormulaC26H29FN2O3S2
Molecular Weight500.66 g/mol
Exact Mass500.16
IUPAC Name2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NC(CC(C)C)c2ccccc2)c2cccc(F)c2)cc1
InChIInChI=1S/C26H29FN2O3S2/c1-19(2)16-25(20-8-5-4-6-9-20)28-26(30)18-29(22-11-7-10-21(27)17-22)34(31,32)24-14-12-23(33-3)13-15-24/h4-15,17,19,25H,16,18H2,1-3H3,(H,28,30)
InChIKeyCROOVJQZJNMLPZ-UHFFFAOYSA-N
XLogP5.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 99953318
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-pentan-2-ylacetamide
CID 43899996
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28635768
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30304078
N-(3-methyl-1-phenylbutyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902239
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 92675322
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 94863973
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902163
2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43899882
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305941
N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43900454
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30306138

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide?
The IUPAC name of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide (CID 43900534) is 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide.
What is the SMILES notation for 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide?
The canonical SMILES for 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)NC(CC(C)C)c2ccccc2)c2cccc(F)c2)cc1.
What is the InChIKey of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide?
The InChIKey is CROOVJQZJNMLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3S2/c1-19(2)16-25(20-8-5-4-6-9-20)28-26(30)18-29(22-11-7-10-21(27)17-22)34(31,32)24-14-12-23(33-3)13-15-24/h4-15,17,19,25H,16,18H2,1-3H3,(H,28,30).
What are the key properties of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide?
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide has a molecular weight of 500.66 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide is sourced from PubChem (CID 43900534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).