2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide

C22H30N2O3S2 — CID 30253967

IUPAC2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
SMILESCC(C)(C)c1ccc(N(CC(=O)NCCCSc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O3S2/c1-22(2,3)18-11-13-19(14-12-18)24(29(4,26)27)17-21(25)23-15-8-16-28-20-9-6-5-7-10-20/h5-7,9-14H,8,15-17H2,1-4H3,(H,23,25)
InChIKeyRMCATNRKTPUFMB-UHFFFAOYSA-N
MW434.63 g/mol
LogP4.05
Rot. Bonds9

About 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide

2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide (PubChem CID 30253967) has the molecular formula C22H30N2O3S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
PubChem CID30253967
Molecular FormulaC22H30N2O3S2
Molecular Weight434.63 g/mol
Exact Mass434.17
IUPAC Name2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
SMILESCC(C)(C)c1ccc(N(CC(=O)NCCCSc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O3S2/c1-22(2,3)18-11-13-19(14-12-18)24(29(4,26)27)17-21(25)23-15-8-16-28-20-9-6-5-7-10-20/h5-7,9-14H,8,15-17H2,1-4H3,(H,23,25)
InChIKeyRMCATNRKTPUFMB-UHFFFAOYSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30253980
N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide
CID 30253995
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217353
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30248258
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30219768
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 30223775
2-(2-ethyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30219336
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219444
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide
CID 30200074
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 4179982
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30222610

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide?
The IUPAC name of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide (CID 30253967) is 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide?
The canonical SMILES for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide is CC(C)(C)c1ccc(N(CC(=O)NCCCSc2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide?
The InChIKey is RMCATNRKTPUFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S2/c1-22(2,3)18-11-13-19(14-12-18)24(29(4,26)27)17-21(25)23-15-8-16-28-20-9-6-5-7-10-20/h5-7,9-14H,8,15-17H2,1-4H3,(H,23,25).
What are the key properties of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide?
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide has a molecular weight of 434.63 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide is sourced from PubChem (CID 30253967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).