N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide

C19H18FN3O4S — CID 10294577

IUPACN-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide
SMILESCc1cccc(S(=O)(=O)CC(NC(=O)c2ccccc2)C(=O)NCC#N)c1F
InChIInChI=1S/C19H18FN3O4S/c1-13-6-5-9-16(17(13)20)28(26,27)12-15(19(25)22-11-10-21)23-18(24)14-7-3-2-4-8-14/h2-9,15H,11-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyICNFAQFJJOWUBN-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.35
Rot. Bonds7

About N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide

N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide (PubChem CID 10294577) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide
PubChem CID10294577
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC NameN-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide
SMILESCc1cccc(S(=O)(=O)CC(NC(=O)c2ccccc2)C(=O)NCC#N)c1F
InChIInChI=1S/C19H18FN3O4S/c1-13-6-5-9-16(17(13)20)28(26,27)12-15(19(25)22-11-10-21)23-18(24)14-7-3-2-4-8-14/h2-9,15H,11-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyICNFAQFJJOWUBN-UHFFFAOYSA-N
XLogP1.35
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide
CID 18381824
N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 23018532
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-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide
CID 18421801
methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
CID 101227983
N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide
CID 87927690
N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 23383113

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide (CID 10294577) is N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide is Cc1cccc(S(=O)(=O)CC(NC(=O)c2ccccc2)C(=O)NCC#N)c1F.
What is the InChIKey of N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide?
The InChIKey is ICNFAQFJJOWUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-13-6-5-9-16(17(13)20)28(26,27)12-15(19(25)22-11-10-21)23-18(24)14-7-3-2-4-8-14/h2-9,15H,11-12H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide?
N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide has a molecular weight of 403.44 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 10294577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).