4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide

C15H20F3N5O3S — CID 118057191

IUPAC4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
SMILESCS(=O)(=O)C1CCN(/C(N)=N/C(N)=N/c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H20F3N5O3S/c1-27(24,25)12-6-8-23(9-7-12)14(20)22-13(19)21-10-2-4-11(5-3-10)26-15(16,17)18/h2-5,12H,6-9H2,1H3,(H4,19,20,21,22)
InChIKeyQXMDFDCSYNWYDB-UHFFFAOYSA-N
MW407.42 g/mol
LogP1.36
Rot. Bonds3

About 4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide

4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide (PubChem CID 118057191) has the molecular formula C15H20F3N5O3S and a molecular weight of 407.42 g/mol. Its IUPAC name is 4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
PubChem CID118057191
Molecular FormulaC15H20F3N5O3S
Molecular Weight407.42 g/mol
Exact Mass407.12
IUPAC Name4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
SMILESCS(=O)(=O)C1CCN(/C(N)=N/C(N)=N/c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H20F3N5O3S/c1-27(24,25)12-6-8-23(9-7-12)14(20)22-13(19)21-10-2-4-11(5-3-10)26-15(16,17)18/h2-5,12H,6-9H2,1H3,(H4,19,20,21,22)
InChIKeyQXMDFDCSYNWYDB-UHFFFAOYSA-N
XLogP1.36
TPSA123.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78092899
3-methyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123330653
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 141426679
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171158004
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720633
4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123271421
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 123730024
4-methyl-N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 158782554
4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide
CID 121358281
N'-[N'-(4-methoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123407379
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 156631545
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 172828470

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide?
The IUPAC name of 4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide (CID 118057191) is 4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide is CS(=O)(=O)C1CCN(/C(N)=N/C(N)=N/c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide?
The InChIKey is QXMDFDCSYNWYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O3S/c1-27(24,25)12-6-8-23(9-7-12)14(20)22-13(19)21-10-2-4-11(5-3-10)26-15(16,17)18/h2-5,12H,6-9H2,1H3,(H4,19,20,21,22).
What are the key properties of 4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide?
4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide has a molecular weight of 407.42 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide is sourced from PubChem (CID 118057191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).