N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide

C20H18F3N3O4S2 — CID 18381857

IUPACN-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide
SMILESN#CCNC(=O)C(CS(=O)(=O)Cc1ccc(SC(F)(F)F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H18F3N3O4S2/c21-20(22,23)31-16-8-6-14(7-9-16)12-32(29,30)13-17(19(28)25-11-10-24)26-18(27)15-4-2-1-3-5-15/h1-9,17H,11-13H2,(H,25,28)(H,26,27)
InChIKeyQQUFBEWMRSJZFG-UHFFFAOYSA-N
MW485.51 g/mol
LogP2.65
Rot. Bonds9

About N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide

N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide (PubChem CID 18381857) has the molecular formula C20H18F3N3O4S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide
PubChem CID18381857
Molecular FormulaC20H18F3N3O4S2
Molecular Weight485.51 g/mol
Exact Mass485.07
IUPAC NameN-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide
SMILESN#CCNC(=O)C(CS(=O)(=O)Cc1ccc(SC(F)(F)F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H18F3N3O4S2/c21-20(22,23)31-16-8-6-14(7-9-16)12-32(29,30)13-17(19(28)25-11-10-24)26-18(27)15-4-2-1-3-5-15/h1-9,17H,11-13H2,(H,25,28)(H,26,27)
InChIKeyQQUFBEWMRSJZFG-UHFFFAOYSA-N
XLogP2.65
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923435
N-[3-[(4-bromophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 18381837
3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923426
N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 18381752
(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide
CID 87934381
N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide
CID 18381824
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 23018532
N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide
CID 10294577
[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
CID 142051589
N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide
CID 18421801
methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
CID 101227983

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide (CID 18381857) is N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide is N#CCNC(=O)C(CS(=O)(=O)Cc1ccc(SC(F)(F)F)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide?
The InChIKey is QQUFBEWMRSJZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S2/c21-20(22,23)31-16-8-6-14(7-9-16)12-32(29,30)13-17(19(28)25-11-10-24)26-18(27)15-4-2-1-3-5-15/h1-9,17H,11-13H2,(H,25,28)(H,26,27).
What are the key properties of N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide?
N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide has a molecular weight of 485.51 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide is sourced from PubChem (CID 18381857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).