3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide

C22H30N2O2S2 — CID 87894228

IUPAC3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide
SMILESCC(C)(C)c1ccc(CCC(=S)NCCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H30N2O2S2/c1-22(2,3)19-10-5-17(6-11-19)9-14-21(27)23-16-15-18-7-12-20(13-8-18)24-28(4,25)26/h5-8,10-13,24H,9,14-16H2,1-4H3,(H,23,27)
InChIKeyFAQGNGBMZWSGCT-UHFFFAOYSA-N
MW418.63 g/mol
LogP4.45
Rot. Bonds8

About 3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide

3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide (PubChem CID 87894228) has the molecular formula C22H30N2O2S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide
PubChem CID87894228
Molecular FormulaC22H30N2O2S2
Molecular Weight418.63 g/mol
Exact Mass418.17
IUPAC Name3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide
SMILESCC(C)(C)c1ccc(CCC(=S)NCCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H30N2O2S2/c1-22(2,3)19-10-5-17(6-11-19)9-14-21(27)23-16-15-18-7-12-20(13-8-18)24-28(4,25)26/h5-8,10-13,24H,9,14-16H2,1-4H3,(H,23,27)
InChIKeyFAQGNGBMZWSGCT-UHFFFAOYSA-N
XLogP4.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 11855045
potassium;2-(4-tert-butylphenyl)ethyl-hydroxyazanide;N-(4-methylphenyl)methanesulfonamide
CID 142885263
3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 87893830
N-[4-(3-hydroxy-3-methylbutyl)phenyl]methanesulfonamide
CID 70523861
N-[2-(4-chlorophenyl)ethyl]-4-(methanesulfonamido)benzamide
CID 42064223
N-(2-aminoethyl)-3-[4-(methanesulfonamido)phenyl]propanamide
CID 143892707
(Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
CID 11855312
4-[4-(methanesulfonamido)phenyl]-2-oxobutanamide
CID 141354301
1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea
CID 110664447
1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea
CID 91516144
1-[(4-tert-butylphenyl)methyl]-3-[[2-fluoro-5-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088078
3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide (CID 87894228) is 3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide is CC(C)(C)c1ccc(CCC(=S)NCCc2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide?
The InChIKey is FAQGNGBMZWSGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S2/c1-22(2,3)19-10-5-17(6-11-19)9-14-21(27)23-16-15-18-7-12-20(13-8-18)24-28(4,25)26/h5-8,10-13,24H,9,14-16H2,1-4H3,(H,23,27).
What are the key properties of 3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide?
3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide has a molecular weight of 418.63 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide is sourced from PubChem (CID 87894228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).