2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide

C20H26N2O3S2 — CID 55711321

IUPAC2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCC(C)(C)c1ccc(SCC(=O)NCc2ccccc2NS(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O3S2/c1-20(2,3)16-9-11-17(12-10-16)26-14-19(23)21-13-15-7-5-6-8-18(15)22-27(4,24)25/h5-12,22H,13-14H2,1-4H3,(H,21,23)
InChIKeyXMLDFKGBUOWLDH-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.76
Rot. Bonds7

About 2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide

2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide (PubChem CID 55711321) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
PubChem CID55711321
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCC(C)(C)c1ccc(SCC(=O)NCc2ccccc2NS(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O3S2/c1-20(2,3)16-9-11-17(12-10-16)26-14-19(23)21-13-15-7-5-6-8-18(15)22-27(4,24)25/h5-12,22H,13-14H2,1-4H3,(H,21,23)
InChIKeyXMLDFKGBUOWLDH-UHFFFAOYSA-N
XLogP3.76
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69383229
4-(4-tert-butylphenoxy)-N-[[2-(methanesulfonamido)phenyl]methyl]butanamide
CID 55711441
1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088037
N-[[2-(methanesulfonamido)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78875776
N-[[2-(methanesulfonamido)phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56546361
2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide
CID 78854668
N-[1-(4-tert-butylphenyl)piperidin-4-yl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 86935166
N-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 46476334
2-[2-(methanesulfonamido)phenyl]-N-methylacetamide
CID 61061403
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
CID 55723941
2-(4-tert-butylphenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 7847474
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 86934936

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide (CID 55711321) is 2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide is CC(C)(C)c1ccc(SCC(=O)NCc2ccccc2NS(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide?
The InChIKey is XMLDFKGBUOWLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-20(2,3)16-9-11-17(12-10-16)26-14-19(23)21-13-15-7-5-6-8-18(15)22-27(4,24)25/h5-12,22H,13-14H2,1-4H3,(H,21,23).
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide?
2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide has a molecular weight of 406.57 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide is sourced from PubChem (CID 55711321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).