N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide

C16H23ClN2O2S — CID 97006273

IUPACN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide
SMILESCCSc1ccc(Cl)cc1C(=O)N[C@@H](C)C(=O)NC(C)(C)C
InChIInChI=1S/C16H23ClN2O2S/c1-6-22-13-8-7-11(17)9-12(13)15(21)18-10(2)14(20)19-16(3,4)5/h7-10H,6H2,1-5H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeyPONIDTBMQAFPHW-JTQLQIEISA-N
MW342.89 g/mol
LogP3.48
Rot. Bonds5

About N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide

N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide (PubChem CID 97006273) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide
PubChem CID97006273
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC NameN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide
SMILESCCSc1ccc(Cl)cc1C(=O)N[C@@H](C)C(=O)NC(C)(C)C
InChIInChI=1S/C16H23ClN2O2S/c1-6-22-13-8-7-11(17)9-12(13)15(21)18-10(2)14(20)19-16(3,4)5/h7-10H,6H2,1-5H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeyPONIDTBMQAFPHW-JTQLQIEISA-N
XLogP3.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide;hydrochloride
CID 120506420
N-(2-aminoethyl)-5-chloro-2-ethylsulfanylbenzamide;hydrochloride
CID 119384225
5-chloro-N-[(2R)-2-(ethylamino)propyl]-2-ethylsulfanylbenzamide
CID 120652149
5-chloro-2-ethylsulfanyl-N-(4-hydroxycyclohexyl)benzamide
CID 111969627
2,4-dibromo-N-[1-(tert-butylamino)-1-oxopropan-2-yl]benzamide
CID 103882644
4-[(5-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
CID 119352707
2-amino-N-[1-(tert-butylamino)-1-oxopropan-2-yl]benzamide
CID 112687775
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 24683116
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 47837666
ethyl 2-[(2,5-dichlorobenzoyl)amino]propanoate
CID 61343869
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-2-hydroxy-4-methoxybenzamide
CID 115595332
2-amino-4-chloro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 61476340

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide?
The IUPAC name of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide (CID 97006273) is N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide.
What is the SMILES notation for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide?
The canonical SMILES for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide is CCSc1ccc(Cl)cc1C(=O)N[C@@H](C)C(=O)NC(C)(C)C.
What is the InChIKey of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide?
The InChIKey is PONIDTBMQAFPHW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c1-6-22-13-8-7-11(17)9-12(13)15(21)18-10(2)14(20)19-16(3,4)5/h7-10H,6H2,1-5H3,(H,18,21)(H,19,20)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide?
N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide has a molecular weight of 342.89 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide is sourced from PubChem (CID 97006273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).