2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide

C22H30N2O3S — CID 46771918

IUPAC2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide
SMILESCCC(NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C22H30N2O3S/c1-6-20(17-10-8-7-9-11-17)23-21(25)16-24(28(5,26)27)19-14-12-18(13-15-19)22(2,3)4/h7-15,20H,6,16H2,1-5H3,(H,23,25)
InChIKeyCAWCNXUPEOXKRI-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.02
Rot. Bonds7

About 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide

2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide (PubChem CID 46771918) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide
PubChem CID46771918
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide
SMILESCCC(NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C22H30N2O3S/c1-6-20(17-10-8-7-9-11-17)23-21(25)16-24(28(5,26)27)19-14-12-18(13-15-19)22(2,3)4/h7-15,20H,6,16H2,1-5H3,(H,23,25)
InChIKeyCAWCNXUPEOXKRI-UHFFFAOYSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1S)-1-phenylpropyl]acetamide
CID 92681417
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 38008993
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide
CID 43909489
2-(3-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 93486649
2-(4-tert-butyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]acetamide
CID 30254324
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 38015285
N-[1-(4-methoxyphenyl)propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43898665
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(1-phenylpropyl)acetamide
CID 132611241
N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 30394084
2-(4-bromo-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43895541
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(1-phenylpropyl)acetamide
CID 43901870
3-(4-tert-butylphenyl)-N-[(1R)-1-phenylpropyl]propanamide
CID 99951707

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide?
The IUPAC name of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide (CID 46771918) is 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide.
What is the SMILES notation for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide?
The canonical SMILES for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide is CCC(NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide?
The InChIKey is CAWCNXUPEOXKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-6-20(17-10-8-7-9-11-17)23-21(25)16-24(28(5,26)27)19-14-12-18(13-15-19)22(2,3)4/h7-15,20H,6,16H2,1-5H3,(H,23,25).
What are the key properties of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide?
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide has a molecular weight of 402.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide is sourced from PubChem (CID 46771918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).