2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

C18H18ClN3OS — CID 9306403

IUPAC2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESC[C@H](NCC(=O)Nc1ccccc1SCC#N)c1ccccc1Cl
InChIInChI=1S/C18H18ClN3OS/c1-13(14-6-2-3-7-15(14)19)21-12-18(23)22-16-8-4-5-9-17(16)24-11-10-20/h2-9,13,21H,11-12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyJNTDILBWOIHLTN-ZDUSSCGKSA-N
MW359.88 g/mol
LogP4.24
Rot. Bonds7

About 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (PubChem CID 9306403) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
PubChem CID9306403
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESC[C@H](NCC(=O)Nc1ccccc1SCC#N)c1ccccc1Cl
InChIInChI=1S/C18H18ClN3OS/c1-13(14-6-2-3-7-15(14)19)21-12-18(23)22-16-8-4-5-9-17(16)24-11-10-20/h2-9,13,21H,11-12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyJNTDILBWOIHLTN-ZDUSSCGKSA-N
XLogP4.24
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253770
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377300
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9307543
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 8710371
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-methylphenyl)acetamide
CID 9306757
N-[2-[(2R)-butan-2-yl]phenyl]-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 9307010
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-phenylacetamide
CID 32704244
2-[1-(2-chlorophenyl)ethylamino]-N-(2,6-dichlorophenyl)acetamide
CID 18085946
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2,5-dichlorophenyl)acetamide
CID 9306788
2-(2-chlorophenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7816078
N-(5-chloro-2-fluorophenyl)-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 9306583
N-(5-chloro-2-methylphenyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 9306731

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (CID 9306403) is 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is C[C@H](NCC(=O)Nc1ccccc1SCC#N)c1ccccc1Cl.
What is the InChIKey of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The InChIKey is JNTDILBWOIHLTN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-13(14-6-2-3-7-15(14)19)21-12-18(23)22-16-8-4-5-9-17(16)24-11-10-20/h2-9,13,21H,11-12H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide has a molecular weight of 359.88 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 9306403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).