3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide

C22H27F3N6O5S2 — CID 123160846

IUPAC3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESN#CC1CC(NC2CCS(=O)(=O)C2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N6O5S2/c23-22(24,25)38(35,36)17-4-1-14(2-5-17)31-20(27)18(21(28)32)11-29-19-6-3-15(9-13(19)10-26)30-16-7-8-37(33,34)12-16/h1-2,4-5,11,13,15-16,18-19,30H,3,6-9,12H2,(H2,27,31)(H2,28,32)/b29-11+
InChIKeyXKILNNGXLIECIG-VPUKRXIYSA-N
MW576.62 g/mol
LogP0.98
Rot. Bonds8

About 3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide

3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (PubChem CID 123160846) has the molecular formula C22H27F3N6O5S2 and a molecular weight of 576.62 g/mol. Its IUPAC name is 3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
PubChem CID123160846
Molecular FormulaC22H27F3N6O5S2
Molecular Weight576.62 g/mol
Exact Mass576.14
IUPAC Name3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESN#CC1CC(NC2CCS(=O)(=O)C2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N6O5S2/c23-22(24,25)38(35,36)17-4-1-14(2-5-17)31-20(27)18(21(28)32)11-29-19-6-3-15(9-13(19)10-26)30-16-7-8-37(33,34)12-16/h1-2,4-5,11,13,15-16,18-19,30H,3,6-9,12H2,(H2,27,31)(H2,28,32)/b29-11+
InChIKeyXKILNNGXLIECIG-VPUKRXIYSA-N
XLogP0.98
TPSA197.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.62
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide with MolForge

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Related Compounds

(E)-3-[[(1S,2S,4S)-2-cyano-4-[[(1R)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556257
(E)-3-[[(1R,4S)-2-cyano-4-(spiro[3.4]octan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176879
1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90343522
1-[2-cyano-4-(2-hydroxyethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89463382
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778
4-(cyclopropylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 109058398
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471414
2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile
CID 62743497
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluorobenzenesulfonamide
CID 63321949
(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556160
2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile
CID 75431457

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The IUPAC name of 3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (CID 123160846) is 3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The canonical SMILES for 3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is N#CC1CC(NC2CCS(=O)(=O)C2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The InChIKey is XKILNNGXLIECIG-VPUKRXIYSA-N. The full InChI is InChI=1S/C22H27F3N6O5S2/c23-22(24,25)38(35,36)17-4-1-14(2-5-17)31-20(27)18(21(28)32)11-29-19-6-3-15(9-13(19)10-26)30-16-7-8-37(33,34)12-16/h1-2,4-5,11,13,15-16,18-19,30H,3,6-9,12H2,(H2,27,31)(H2,28,32)/b29-11+.
What are the key properties of 3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide has a molecular weight of 576.62 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is sourced from PubChem (CID 123160846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).