N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide

C16H23ClN2O2S — CID 4876255

IUPACN-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H23ClN2O2S/c1-16(2,3)19-15(21)13(9-10-22-4)18-14(20)11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyNAVLBGONWWZDAE-UHFFFAOYSA-N
MW342.89 g/mol
LogP3.11
Rot. Bonds6

About N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide

N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 4876255) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID4876255
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC NameN-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H23ClN2O2S/c1-16(2,3)19-15(21)13(9-10-22-4)18-14(20)11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyNAVLBGONWWZDAE-UHFFFAOYSA-N
XLogP3.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 4876255) is N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide is CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is NAVLBGONWWZDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c1-16(2,3)19-15(21)13(9-10-22-4)18-14(20)11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 342.89 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 4876255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).