N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide

C19H17FN4O6S — CID 18381824

IUPACN-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide
SMILESN#CCNC(=O)C(CS(=O)(=O)Cc1c(F)cccc1[N+](=O)[O-])NC(=O)c1ccccc1
InChIInChI=1S/C19H17FN4O6S/c20-15-7-4-8-17(24(27)28)14(15)11-31(29,30)12-16(19(26)22-10-9-21)23-18(25)13-5-2-1-3-6-13/h1-8,16H,10-12H2,(H,22,26)(H,23,25)
InChIKeyUSDFFHDDNRNBST-UHFFFAOYSA-N
MW448.43 g/mol
LogP1.09
Rot. Bonds9

About N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide

N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide (PubChem CID 18381824) has the molecular formula C19H17FN4O6S and a molecular weight of 448.43 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide
PubChem CID18381824
Molecular FormulaC19H17FN4O6S
Molecular Weight448.43 g/mol
Exact Mass448.09
IUPAC NameN-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide
SMILESN#CCNC(=O)C(CS(=O)(=O)Cc1c(F)cccc1[N+](=O)[O-])NC(=O)c1ccccc1
InChIInChI=1S/C19H17FN4O6S/c20-15-7-4-8-17(24(27)28)14(15)11-31(29,30)12-16(19(26)22-10-9-21)23-18(25)13-5-2-1-3-6-13/h1-8,16H,10-12H2,(H,22,26)(H,23,25)
InChIKeyUSDFFHDDNRNBST-UHFFFAOYSA-N
XLogP1.09
TPSA159.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide
CID 18381857
N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide
CID 10294577
(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide
CID 87934381
[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
CID 142051589
N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 23018532
3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 107349553
N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide
CID 18381722
N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide
CID 87927690

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide (CID 18381824) is N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide is N#CCNC(=O)C(CS(=O)(=O)Cc1c(F)cccc1[N+](=O)[O-])NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is USDFFHDDNRNBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O6S/c20-15-7-4-8-17(24(27)28)14(15)11-31(29,30)12-16(19(26)22-10-9-21)23-18(25)13-5-2-1-3-6-13/h1-8,16H,10-12H2,(H,22,26)(H,23,25).
What are the key properties of N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide?
N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 448.43 g/mol, XLogP of 1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 18381824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).