N-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide

C15H15F4N5O3S — CID 144981964

IUPACN-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
SMILESCC(CS(=O)(=O)c1ccc(F)cc1)C(=O)N/C(N)=N/C(=C(\N)C#N)C(F)(F)F
InChIInChI=1S/C15H15F4N5O3S/c1-8(7-28(26,27)10-4-2-9(16)3-5-10)13(25)24-14(22)23-12(11(21)6-20)15(17,18)19/h2-5,8H,7,21H2,1H3,(H3,22,23,24,25)/b12-11-
InChIKeyGHIBLTBDCPKCEG-QXMHVHEDSA-N
MW421.38 g/mol
LogP0.92
Rot. Bonds5

About N-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide

N-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide (PubChem CID 144981964) has the molecular formula C15H15F4N5O3S and a molecular weight of 421.38 g/mol. Its IUPAC name is N-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide.

Molecular Properties

Compound NameN-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
PubChem CID144981964
Molecular FormulaC15H15F4N5O3S
Molecular Weight421.38 g/mol
Exact Mass421.08
IUPAC NameN-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
SMILESCC(CS(=O)(=O)c1ccc(F)cc1)C(=O)N/C(N)=N/C(=C(\N)C#N)C(F)(F)F
InChIInChI=1S/C15H15F4N5O3S/c1-8(7-28(26,27)10-4-2-9(16)3-5-10)13(25)24-14(22)23-12(11(21)6-20)15(17,18)19/h2-5,8H,7,21H2,1H3,(H3,22,23,24,25)/b12-11-
InChIKeyGHIBLTBDCPKCEG-QXMHVHEDSA-N
XLogP0.92
TPSA151.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120829254
(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
CID 28753239
3-(4-fluorophenyl)sulfonyl-2-methyl-N-pyrrolidin-3-ylpropanamide
CID 119451309
(2R)-2-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 119366986
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 71856999
(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972865
3-(4-fluorophenyl)sulfonyl-N,N-bis(2-methoxyethyl)-2-methylpropanamide
CID 71857042
N-(2-aminoethyl)-3-(4-fluorophenyl)sulfonyl-2-methyl-N-(2-phenylethyl)propanamide
CID 120886222
3-(4-fluorophenyl)sulfonyl-3-methylbutan-1-amine
CID 117036289
(2S)-2-[[(2S)-2-(4-fluorophenyl)sulfonylpropanoyl]amino]propanamide
CID 94652953
5-[(2S)-3-amino-2-methyl-3-oxopropyl]sulfonyl-N-(4-fluorophenyl)-2-methoxybenzamide
CID 157454354
3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-(methylamino)propyl]propanamide
CID 120830071

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide?
The IUPAC name of N-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide (CID 144981964) is N-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide.
What is the SMILES notation for N-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide?
The canonical SMILES for N-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide is CC(CS(=O)(=O)c1ccc(F)cc1)C(=O)N/C(N)=N/C(=C(\N)C#N)C(F)(F)F.
What is the InChIKey of N-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide?
The InChIKey is GHIBLTBDCPKCEG-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H15F4N5O3S/c1-8(7-28(26,27)10-4-2-9(16)3-5-10)13(25)24-14(22)23-12(11(21)6-20)15(17,18)19/h2-5,8H,7,21H2,1H3,(H3,22,23,24,25)/b12-11-.
What are the key properties of N-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide?
N-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide has a molecular weight of 421.38 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(Z)-1-amino-1-cyano-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide is sourced from PubChem (CID 144981964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).