N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide

C14H17FN4O4S — CID 87927690

IUPACN-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CC(NC(=O)NCc1ccccc1F)C(=O)NCC#N
InChIInChI=1S/C14H17FN4O4S/c1-24(22,23)9-12(13(20)17-7-6-16)19-14(21)18-8-10-4-2-3-5-11(10)15/h2-5,12H,7-9H2,1H3,(H,17,20)(H2,18,19,21)
InChIKeyMPPKIRMJPLYIOR-UHFFFAOYSA-N
MW356.38 g/mol
LogP-0.32
Rot. Bonds7

About N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide

N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide (PubChem CID 87927690) has the molecular formula C14H17FN4O4S and a molecular weight of 356.38 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide
PubChem CID87927690
Molecular FormulaC14H17FN4O4S
Molecular Weight356.38 g/mol
Exact Mass356.10
IUPAC NameN-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CC(NC(=O)NCc1ccccc1F)C(=O)NCC#N
InChIInChI=1S/C14H17FN4O4S/c1-24(22,23)9-12(13(20)17-7-6-16)19-14(21)18-8-10-4-2-3-5-11(10)15/h2-5,12H,7-9H2,1H3,(H,17,20)(H2,18,19,21)
InChIKeyMPPKIRMJPLYIOR-UHFFFAOYSA-N
XLogP-0.32
TPSA128.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide
CID 10340528
methyl 2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 3831321
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
CID 947568
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid
CID 61189681
N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 23018532
N-ethyl-2-[(2-fluorophenyl)methylcarbamoylamino]propanamide
CID 47134375
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856
[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
CID 142051589
(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide
CID 87934381
1-[(2-fluorophenyl)methyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 51274243
N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide
CID 10294577

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide?
The IUPAC name of N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide (CID 87927690) is N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide?
The canonical SMILES for N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide is CS(=O)(=O)CC(NC(=O)NCc1ccccc1F)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide?
The InChIKey is MPPKIRMJPLYIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O4S/c1-24(22,23)9-12(13(20)17-7-6-16)19-14(21)18-8-10-4-2-3-5-11(10)15/h2-5,12H,7-9H2,1H3,(H,17,20)(H2,18,19,21).
What are the key properties of N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide?
N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide has a molecular weight of 356.38 g/mol, XLogP of -0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide is sourced from PubChem (CID 87927690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).