N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C19H29F3N4O2S — CID 109377209

IUPACN-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H29F3N4O2S/c1-4-23-18(26-13-11-25(12-14-26)15(2)19(20,21)22)24-10-9-16-5-7-17(8-6-16)29(3,27)28/h5-8,15H,4,9-14H2,1-3H3,(H,23,24)
InChIKeyCGONKFCSJVNOKK-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.17
Rot. Bonds6

About N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377209) has the molecular formula C19H29F3N4O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377209
Molecular FormulaC19H29F3N4O2S
Molecular Weight434.53 g/mol
Exact Mass434.20
IUPAC NameN-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H29F3N4O2S/c1-4-23-18(26-13-11-25(12-14-26)15(2)19(20,21)22)24-10-9-16-5-7-17(8-6-16)29(3,27)28/h5-8,15H,4,9-14H2,1-3H3,(H,23,24)
InChIKeyCGONKFCSJVNOKK-UHFFFAOYSA-N
XLogP2.17
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.17
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377209) is N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is CGONKFCSJVNOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2S/c1-4-23-18(26-13-11-25(12-14-26)15(2)19(20,21)22)24-10-9-16-5-7-17(8-6-16)29(3,27)28/h5-8,15H,4,9-14H2,1-3H3,(H,23,24).
What are the key properties of N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 434.53 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).